bend:pdb_example
HEADER, TITLE and AUTHOR records provide information about the researchers who defined the structure; numerous other types of records are available to provide other types of information.
REMARK records can contain free-form annotation, but they also accommodate standardized information; for example, the REMARK 350 BIOMT records describe how to compute the coordinates of the experimentally observed multimer from those of the explicitly specified ones of a single repeating unit.
SEQRES records give the sequences of the three peptide chains (named A, B and C), and usually span multiple lines.
ATOM records describe the coordinates of the atoms that are part of the protein. For example, the first ATOM line above describes the alpha-N atom of the first residue of peptide chain A, which is a proline residue; the first three floating point numbers are its x, y and z coordinates and are in units of Ångströms. The next three columns are the occupancy, temperature factor, and the element name, respectively.
HETATM records describe coordinates of hetero-atoms, that is those atoms which are not part of the protein molecule.
HEADER VIRAL PROTEIN 26-JAN-20 6LU7
TITLE THE CRYSTAL STRUCTURE OF COVID-19 MAIN PROTEASE IN COMPLEX WITH AN
TITLE 2 INHIBITOR N3
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: SARS-COV-2 MAIN PROTEASE;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 MOL_ID: 2;
COMPND 6 MOLECULE: N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-
COMPND 7 ((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-
COMPND 8 YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE;
COMPND 9 CHAIN: C;
COMPND 10 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: SEVERE ACUTE RESPIRATORY SYNDROME CORONAVIRUS
SOURCE 3 2;
SOURCE 4 ORGANISM_COMMON: SARS-COV-2;
SOURCE 5 ORGANISM_TAXID: 2697049;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PGEX-6P-1;
SOURCE 10 MOL_ID: 2;
SOURCE 11 SYNTHETIC: YES;
SOURCE 12 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;
SOURCE 13 ORGANISM_TAXID: 32630
KEYWDS PROTEASE, VIRAL PROTEIN
EXPDTA X-RAY DIFFRACTION
AUTHOR X.LIU,B.ZHANG,Z.JIN,H.YANG,Z.RAO
REVDAT 6 18-MAR-20 6LU7 1 JRNL
REVDAT 5 11-MAR-20 6LU7 1 COMPND SOURCE
REVDAT 4 26-FEB-20 6LU7 1 REMARK
REVDAT 3 19-FEB-20 6LU7 1 TITLE JRNL
REVDAT 2 12-FEB-20 6LU7 1 TITLE COMPND JRNL REMARK
REVDAT 2 2 1 SHEET LINK SITE ATOM
REVDAT 1 05-FEB-20 6LU7 0
JRNL AUTH Z.JIN,X.DU,Y.XU,Y.DENG,M.LIU,Y.ZHAO,B.ZHANG,X.LI,L.ZHANG,
JRNL AUTH 2 C.PENG,Y.DUAN,J.YU,L.WANG,K.YANG,F.LIU,R.JIANG,X.YANG,T.YOU,
JRNL AUTH 3 X.LIU,X.YANG,F.BAI,H.LIU,X.LIU,L.GUDDAT,W.XU,G.XIAO,C.QIN,
JRNL AUTH 4 Z.SHI,H.JIANG,Z.RAO,H.YANG
JRNL TITL STRUCTURE OF MPRO FROM COVID-19 VIRUS AND DISCOVERY OF ITS
JRNL TITL 2 INHIBITORS.
JRNL REF BIORXIV 2020
JRNL REFN
JRNL DOI 10.1101/2020.02.26.964882
REMARK 2
REMARK 2 RESOLUTION. 2.16 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : PHENIX 1.17.1_3660
REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN
REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,
REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,
REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,
REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON,
REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,
REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT
REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART
REMARK 3
REMARK 3 REFINEMENT TARGET : ML
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.16
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 27.81
REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.340
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.5
REMARK 3 NUMBER OF REFLECTIONS : 19432
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 R VALUE (WORKING + TEST SET) : 0.204
REMARK 3 R VALUE (WORKING SET) : 0.202
REMARK 3 FREE R VALUE : 0.235
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.130
REMARK 3 FREE R VALUE TEST SET COUNT : 997
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS).
REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE
REMARK 3 1 27.8100 - 4.1200 1.00 2689 147 0.1725 0.2049
REMARK 3 2 4.1200 - 3.2700 1.00 2646 148 0.1897 0.2261
REMARK 3 3 3.2700 - 2.8600 1.00 2616 158 0.2163 0.2408
REMARK 3 4 2.8600 - 2.6000 1.00 2644 134 0.2320 0.2628
REMARK 3 5 2.6000 - 2.4100 1.00 2662 123 0.2333 0.2748
REMARK 3 6 2.4100 - 2.2700 1.00 2610 148 0.2456 0.2742
REMARK 3 7 2.2700 - 2.1600 0.97 2568 139 0.2617 0.2969
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL
REMARK 3 SOLVENT RADIUS : 1.11
REMARK 3 SHRINKAGE RADIUS : 0.90
REMARK 3 K_SOL : NULL
REMARK 3 B_SOL : NULL
REMARK 3
REMARK 3 ERROR ESTIMATES.
REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.210
REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 27.660
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 42.82
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : NULL
REMARK 3 B22 (A**2) : NULL
REMARK 3 B33 (A**2) : NULL
REMARK 3 B12 (A**2) : NULL
REMARK 3 B13 (A**2) : NULL
REMARK 3 B23 (A**2) : NULL
REMARK 3
REMARK 3 TWINNING INFORMATION.
REMARK 3 FRACTION: NULL
REMARK 3 OPERATOR: NULL
REMARK 3
REMARK 3 DEVIATIONS FROM IDEAL VALUES.
REMARK 3 RMSD COUNT
REMARK 3 BOND : NULL NULL
REMARK 3 ANGLE : NULL NULL
REMARK 3 CHIRALITY : NULL NULL
REMARK 3 PLANARITY : NULL NULL
REMARK 3 DIHEDRAL : NULL NULL
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : NULL
REMARK 3
REMARK 3 NCS DETAILS
REMARK 3 NUMBER OF NCS GROUPS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 6LU7 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 27-JAN-20.
REMARK 100 THE DEPOSITION ID IS D_1300015462.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 12-JAN-20
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : 6.0
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : SSRF
REMARK 200 BEAMLINE : BL17U1
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 1.07180
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : PIXEL
REMARK 200 DETECTOR MANUFACTURER : DECTRIS EIGER X 16M
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XIA2
REMARK 200 DATA SCALING SOFTWARE : XIA2
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 19455
REMARK 200 RESOLUTION RANGE HIGH (A) : 2.160
REMARK 200 RESOLUTION RANGE LOW (A) : 42.290
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 100.0
REMARK 200 DATA REDUNDANCY : 6.600
REMARK 200 R MERGE (I) : 0.18900
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 6.3000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.16
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.22
REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0
REMARK 200 DATA REDUNDANCY IN SHELL : 6.10
REMARK 200 R MERGE FOR SHELL (I) : 1.47200
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: PHASER
REMARK 200 STARTING MODEL: 2HOB
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 53.53
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.65
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 2% POLYETHYLENE GLYCOL (PEG) 6000, 3%
REMARK 280 DMSO, 1MM DTT, 0.1M MES BUFFER (PH 6.0), PROTEIN CONCENTRATION
REMARK 280 5MG/ML, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K,
REMARK 280 EVAPORATION
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,Y,-Z
REMARK 290 3555 X+1/2,Y+1/2,Z
REMARK 290 4555 -X+1/2,Y+1/2,-Z
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290 MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 3 1.000000 0.000000 0.000000 48.96550
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 39.73850
REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 48.96550
REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 39.73850
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 5180 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 25220 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -27.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 350 BIOMT1 2 -1.000000 0.000000 0.000000 -43.04696
REMARK 350 BIOMT2 2 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 94.23992
REMARK 375
REMARK 375 SPECIAL POSITION
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL
REMARK 375 POSITIONS.
REMARK 375
REMARK 375 ATOM RES CSSEQI
REMARK 375 HOH A 473 LIES ON A SPECIAL POSITION.
REMARK 400
REMARK 400 COMPOUND
REMARK 400
REMARK 400 THE N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-
REMARK 400 4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)
REMARK 400 -L-LEUCINAMIDE IS PEPTIDE-LIKE, A MEMBER OF INHIBITOR CLASS.
REMARK 400
REMARK 400 GROUP: 1
REMARK 400 NAME: N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,
REMARK 400 2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]
REMARK 400 METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
REMARK 400 CHAIN: C
REMARK 400 COMPONENT_1: PEPTIDE LIKE POLYMER
REMARK 400 DESCRIPTION: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375
REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.
REMARK 500
REMARK 500 DISTANCE CUTOFF:
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE
REMARK 500 O HOH A 402 O HOH A 402 2558 2.14
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
REMARK 500 VAL C 3 C LEU C 4 N 0.172
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 ASP A 33 -127.41 56.48
REMARK 500 ASN A 51 80.30 -153.07
REMARK 500 ASN A 84 -110.54 57.92
REMARK 500 TYR A 154 -78.77 -129.98
REMARK 500 PRO A 184 48.48 -85.77
REMARK 500 THR A 304 -61.82 -127.16
REMARK 500
REMARK 500 REMARK: NULL
DBREF 6LU7 A 1 306 PDB 6LU7 6LU7 1 306
DBREF 6LU7 C 1 6 PDB 6LU7 6LU7 1 6
SEQRES 1 A 306 SER GLY PHE ARG LYS MET ALA PHE PRO SER GLY LYS VAL
SEQRES 2 A 306 GLU GLY CYS MET VAL GLN VAL THR CYS GLY THR THR THR
SEQRES 3 A 306 LEU ASN GLY LEU TRP LEU ASP ASP VAL VAL TYR CYS PRO
SEQRES 4 A 306 ARG HIS VAL ILE CYS THR SER GLU ASP MET LEU ASN PRO
SEQRES 5 A 306 ASN TYR GLU ASP LEU LEU ILE ARG LYS SER ASN HIS ASN
SEQRES 6 A 306 PHE LEU VAL GLN ALA GLY ASN VAL GLN LEU ARG VAL ILE
SEQRES 7 A 306 GLY HIS SER MET GLN ASN CYS VAL LEU LYS LEU LYS VAL
SEQRES 8 A 306 ASP THR ALA ASN PRO LYS THR PRO LYS TYR LYS PHE VAL
SEQRES 9 A 306 ARG ILE GLN PRO GLY GLN THR PHE SER VAL LEU ALA CYS
SEQRES 10 A 306 TYR ASN GLY SER PRO SER GLY VAL TYR GLN CYS ALA MET
SEQRES 11 A 306 ARG PRO ASN PHE THR ILE LYS GLY SER PHE LEU ASN GLY
SEQRES 12 A 306 SER CYS GLY SER VAL GLY PHE ASN ILE ASP TYR ASP CYS
SEQRES 13 A 306 VAL SER PHE CYS TYR MET HIS HIS MET GLU LEU PRO THR
SEQRES 14 A 306 GLY VAL HIS ALA GLY THR ASP LEU GLU GLY ASN PHE TYR
SEQRES 15 A 306 GLY PRO PHE VAL ASP ARG GLN THR ALA GLN ALA ALA GLY
SEQRES 16 A 306 THR ASP THR THR ILE THR VAL ASN VAL LEU ALA TRP LEU
SEQRES 17 A 306 TYR ALA ALA VAL ILE ASN GLY ASP ARG TRP PHE LEU ASN
SEQRES 18 A 306 ARG PHE THR THR THR LEU ASN ASP PHE ASN LEU VAL ALA
SEQRES 19 A 306 MET LYS TYR ASN TYR GLU PRO LEU THR GLN ASP HIS VAL
SEQRES 20 A 306 ASP ILE LEU GLY PRO LEU SER ALA GLN THR GLY ILE ALA
SEQRES 21 A 306 VAL LEU ASP MET CYS ALA SER LEU LYS GLU LEU LEU GLN
SEQRES 22 A 306 ASN GLY MET ASN GLY ARG THR ILE LEU GLY SER ALA LEU
SEQRES 23 A 306 LEU GLU ASP GLU PHE THR PRO PHE ASP VAL VAL ARG GLN
SEQRES 24 A 306 CYS SER GLY VAL THR PHE GLN
SEQRES 1 C 6 02J ALA VAL LEU PJE 010
HET 02J C 1 8
HET PJE C 5 13
HET 010 C 6 8
HETNAM 02J 5-METHYL-1,2-OXAZOLE-3-CARBOXYLIC ACID
HETNAM PJE (E,4S)-4-AZANYL-5-[(3S)-2-OXIDANYLIDENEPYRROLIDIN-3-
HETNAM 2 PJE YL]PENT-2-ENOIC ACID
HETNAM 010 PHENYLMETHANOL
FORMUL 2 02J C5 H5 N O3
FORMUL 2 PJE C9 H14 N2 O3
FORMUL 2 010 C7 H8 O
FORMUL 3 HOH *84(H2 O)
HELIX 1 AA1 SER A 10 GLY A 15 1 6
HELIX 2 AA2 HIS A 41 CYS A 44 5 4
HELIX 3 AA3 ASN A 53 ARG A 60 1 8
HELIX 4 AA4 SER A 62 PHE A 66 5 5
HELIX 5 AA5 ILE A 200 ASN A 214 1 15
HELIX 6 AA6 THR A 226 TYR A 237 1 12
HELIX 7 AA7 THR A 243 LEU A 250 1 8
HELIX 8 AA8 LEU A 250 GLY A 258 1 9
HELIX 9 AA9 ALA A 260 GLY A 275 1 16
HELIX 10 AB1 THR A 292 SER A 301 1 10
SHEET 1 AA1 7 VAL A 73 LEU A 75 0
SHEET 2 AA1 7 LEU A 67 ALA A 70 -1 N ALA A 70 O VAL A 73
SHEET 3 AA1 7 MET A 17 CYS A 22 -1 N THR A 21 O LEU A 67
SHEET 4 AA1 7 THR A 25 LEU A 32 -1 O LEU A 27 N VAL A 20
SHEET 5 AA1 7 VAL A 35 PRO A 39 -1 O TYR A 37 N LEU A 30
SHEET 6 AA1 7 VAL A 86 VAL A 91 -1 O LEU A 87 N CYS A 38
SHEET 7 AA1 7 VAL A 77 GLN A 83 -1 N SER A 81 O LYS A 88
SHEET 1 AA2 5 TYR A 101 PHE A 103 0
SHEET 2 AA2 5 VAL A 157 GLU A 166 1 O VAL A 157 N LYS A 102
SHEET 3 AA2 5 VAL A 148 ILE A 152 -1 N ASN A 151 O SER A 158
SHEET 4 AA2 5 THR A 111 TYR A 118 -1 N SER A 113 O PHE A 150
SHEET 5 AA2 5 SER A 121 ALA A 129 -1 O CYS A 128 N PHE A 112
SHEET 1 AA3 3 TYR A 101 PHE A 103 0
SHEET 2 AA3 3 VAL A 157 GLU A 166 1 O VAL A 157 N LYS A 102
SHEET 3 AA3 3 HIS A 172 THR A 175 -1 O ALA A 173 N MET A 165
LINK SG CYS A 145 C20 PJE C 5 1555 1555 1.77
LINK C41 02J C 1 N ALA C 2 1555 1555 1.47
LINK C LEU C 4 N5 PJE C 5 1555 1555 1.49
LINK C22 PJE C 5 O 010 C 6 1555 1555 1.42
CRYST1 97.931 79.477 51.803 90.00 114.55 90.00 C 1 2 1 4
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 0.010211 0.000000 0.004665 0.00000
SCALE2 0.000000 0.012582 0.000000 0.00000
SCALE3 0.000000 0.000000 0.021223 0.00000
ATOM 1 N SER A 1 -32.073 9.085 33.695 1.00 38.90 N
ATOM 2 CA SER A 1 -32.156 8.073 34.741 1.00 37.44 C
ATOM 3 C SER A 1 -30.857 8.000 35.536 1.00 34.96 C
ATOM 4 O SER A 1 -30.047 8.926 35.507 1.00 33.29 O
ATOM 5 CB SER A 1 -32.483 6.704 34.140 1.00 44.07 C
ATOM 6 OG SER A 1 -31.312 6.067 33.660 1.00 47.56 O
ATOM 7 N GLY A 2 -30.665 6.892 36.240 1.00 36.02 N
ATOM 8 CA GLY A 2 -29.510 6.712 37.092 1.00 34.67 C
ATOM 9 C GLY A 2 -29.828 6.998 38.551 1.00 38.34 C
ATOM 10 O GLY A 2 -30.810 7.663 38.892 1.00 45.40 O
ATOM 11 N PHE A 3 -28.974 6.479 39.430 1.00 38.38 N
ATOM 12 CA PHE A 3 -29.155 6.661 40.866 1.00 36.10 C
ATOM 13 C PHE A 3 -27.790 6.744 41.527 1.00 44.18 C
ATOM 14 O PHE A 3 -26.981 5.820 41.399 1.00 40.82 O
ATOM 15 CB PHE A 3 -29.978 5.522 41.468 1.00 38.52 C
ATOM 16 CG PHE A 3 -30.635 5.875 42.770 1.00 40.78 C
ATOM 17 CD1 PHE A 3 -31.642 6.824 42.816 1.00 43.38 C
ATOM 18 CD2 PHE A 3 -30.247 5.261 43.949 1.00 40.00 C
ATOM 19 CE1 PHE A 3 -32.251 7.155 44.012 1.00 42.94 C
ATOM 20 CE2 PHE A 3 -30.851 5.586 45.148 1.00 40.35 C
ATOM 21 CZ PHE A 3 -31.854 6.534 45.179 1.00 43.94 C
ATOM 22 N ARG A 4 -27.541 7.844 42.233 1.00 39.42 N
ATOM 23 CA ARG A 4 -26.277 8.066 42.915 1.00 38.88 C
ATOM 24 C ARG A 4 -26.545 8.642 44.296 1.00 40.55 C
ATOM 25 O ARG A 4 -27.552 9.320 44.517 1.00 36.11 O
ATOM 26 CB ARG A 4 -25.367 9.020 42.127 1.00 36.87 C
ATOM 27 CG ARG A 4 -24.669 8.388 40.936 1.00 42.81 C
ATOM 28 CD ARG A 4 -23.342 7.771 41.340 1.00 42.72 C
ATOM 29 NE ARG A 4 -22.460 7.579 40.193 1.00 47.79 N
ATOM 30 CZ ARG A 4 -21.235 7.068 40.270 1.00 53.27 C
ATOM 31 NH1 ARG A 4 -20.744 6.693 41.443 1.00 47.42 N
ATOM 32 NH2 ARG A 4 -20.502 6.930 39.173 1.00 49.36 N
ATOM 33 N LYS A 5 -25.636 8.362 45.227 1.00 34.78 N
ATOM 34 CA LYS A 5 -25.667 9.020 46.528 1.00 36.92 C
ATOM 35 C LYS A 5 -25.399 10.504 46.317 1.00 32.31 C
ATOM 36 O LYS A 5 -24.261 10.908 46.053 1.00 37.11 O
ATOM 37 CB LYS A 5 -24.643 8.396 47.471 1.00 39.24 C
ATOM 38 CG LYS A 5 -25.062 8.413 48.934 1.00 39.96 C
ATOM 39 CD LYS A 5 -24.326 7.353 49.740 1.00 43.24 C
ATOM 40 CE LYS A 5 -24.965 5.984 49.571 1.00 48.83 C
ATOM 41 NZ LYS A 5 -24.162 4.914 50.226 1.00 58.11 N
ATOM 42 N MET A 6 -26.446 11.316 46.414 1.00 25.57 N
ATOM 43 CA MET A 6 -26.400 12.716 46.023 1.00 36.94 C
ATOM 44 C MET A 6 -26.467 13.607 47.255 1.00 30.91 C
ATOM 45 O MET A 6 -27.368 13.459 48.088 1.00 28.98 O
ATOM 46 CB MET A 6 -27.548 13.047 45.068 1.00 32.35 C
ATOM 47 CG MET A 6 -27.370 14.341 44.297 1.00 41.91 C
ATOM 48 SD MET A 6 -28.586 14.521 42.977 1.00 50.06 S
ATOM 49 CE MET A 6 -28.245 13.061 41.999 1.00 42.04 C
ATOM 50 N ALA A 7 -25.516 14.525 47.363 1.00 24.70 N
ATOM 51 CA ALA A 7 -25.496 15.526 48.417 1.00 31.84 C
ATOM 52 C ALA A 7 -26.118 16.824 47.917 1.00 39.13 C
ATOM 53 O ALA A 7 -26.143 17.108 46.717 1.00 30.67 O
ATOM 54 CB ALA A 7 -24.065 15.781 48.898 1.00 31.91 C
ATOM 55 N PHE A 8 -26.629 17.612 48.859 1.00 35.53 N
ATOM 56 CA PHE A 8 -27.182 18.909 48.513 1.00 34.19 C
ATOM 57 C PHE A 8 -26.060 19.874 48.132 1.00 35.86 C
ATOM 58 O PHE A 8 -24.929 19.740 48.607 1.00 37.71 O
ATOM 59 CB PHE A 8 -27.983 19.479 49.680 1.00 31.88 C
ATOM 60 CG PHE A 8 -29.339 18.855 49.850 1.00 34.04 C
ATOM 61 CD1 PHE A 8 -30.396 19.234 49.041 1.00 37.68 C
ATOM 62 CD2 PHE A 8 -29.557 17.893 50.822 1.00 32.78 C
ATOM 63 CE1 PHE A 8 -31.646 18.663 49.196 1.00 38.75 C
ATOM 64 CE2 PHE A 8 -30.804 17.319 50.982 1.00 35.47 C
ATOM 65 CZ PHE A 8 -31.849 17.705 50.168 1.00 40.42 C
ATOM 66 N PRO A 9 -26.342 20.843 47.261 1.00 35.98 N
ATOM 67 CA PRO A 9 -25.340 21.872 46.956 1.00 37.27 C
ATOM 68 C PRO A 9 -24.923 22.612 48.219 1.00 33.84 C
ATOM 69 O PRO A 9 -25.761 23.012 49.030 1.00 38.14 O
ATOM 70 CB PRO A 9 -26.066 22.790 45.966 1.00 38.03 C
ATOM 71 CG PRO A 9 -27.105 21.918 45.343 1.00 42.20 C
ATOM 72 CD PRO A 9 -27.551 20.986 46.433 1.00 40.32 C
ATOM 73 N SER A 10 -23.613 22.787 48.383 1.00 35.35 N
ATOM 74 CA SER A 10 -23.037 23.278 49.626 1.00 38.41 C
ATOM 75 C SER A 10 -22.730 24.770 49.600 1.00 37.76 C
ATOM 76 O SER A 10 -22.106 25.275 50.538 1.00 34.95 O
ATOM 77 CB SER A 10 -21.762 22.498 49.953 1.00 33.59 C
ATOM 78 OG SER A 10 -20.780 22.691 48.950 1.00 36.17 O
ATOM 79 N GLY A 11 -23.156 25.485 48.556 1.00 41.13 N
ATOM 80 CA GLY A 11 -22.802 26.892 48.440 1.00 38.60 C
ATOM 81 C GLY A 11 -23.316 27.735 49.592 1.00 38.39 C
ATOM 82 O GLY A 11 -22.598 28.590 50.117 1.00 46.36 O
ATOM 83 N LYS A 12 -24.564 27.505 50.005 1.00 38.09 N
ATOM 84 CA LYS A 12 -25.146 28.293 51.086 1.00 36.59 C
ATOM 85 C LYS A 12 -24.552 27.946 52.445 1.00 39.48 C
ATOM 86 O LYS A 12 -24.652 28.754 53.375 1.00 40.17 O
ATOM 87 CB LYS A 12 -26.663 28.106 51.107 1.00 42.83 C
ATOM 88 CG LYS A 12 -27.354 28.626 49.856 1.00 42.78 C
ATOM 89 CD LYS A 12 -28.638 27.867 49.562 1.00 57.42 C
ATOM 90 CE LYS A 12 -29.857 28.610 50.085 1.00 57.45 C
ATOM 91 NZ LYS A 12 -30.058 28.392 51.544 1.00 55.48 N
ATOM 92 N VAL A 13 -23.940 26.773 52.582 1.00 38.78 N
ATOM 93 CA VAL A 13 -23.264 26.421 53.825 1.00 36.52 C
ATOM 94 C VAL A 13 -21.793 26.832 53.796 1.00 35.77 C
ATOM 95 O VAL A 13 -21.223 27.157 54.843 1.00 39.87 O
... HERE CONTINUES MORE ATOM VALUES ....
bend/pdb_example.txt · Last modified: 2020/03/24 18:02 by fsilesc
