Structure of PDB 6r2w Chain H Binding Site BS02

Receptor Information
>6r2w Chain H (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRVMTQDCEASYPGKITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWY
LTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
Ligand information
Ligand ID0Z7
InChIInChI=1S/C27H37ClN6O4/c1-18(35)32-22(15-19-9-4-2-5-10-19)25(37)34-23(16-20-11-6-3-7-12-20)26(38)33-21(24(36)17-28)13-8-14-31-27(29)30/h2-7,9-12,21-24,36H,8,13-17H2,1H3,(H,32,35)(H,33,38)(H,34,37)(H4,29,30,31)/p+1/t21-,22+,23-,24+/m0/s1
InChIKeySPENPXIFXGPVHG-UARRHKHWSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O
CACTVS 3.385CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
ACDLabs 12.01C(C(C(NC(C(NC(C(NC(=O)C)Cc1ccccc1)=O)Cc2ccccc2)=O)CCCN\C(=N)N)O)Cl
OpenEye OEToolkits 1.7.6CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O
CACTVS 3.385CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
FormulaC27 H38 Cl N6 O4
NameN-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
ChEMBL
DrugBank
ZINC
PDB chain6r2w Chain H Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6r2w Beating tissue factor at its own game: Design and properties of a soluble tissue factor-independent coagulation factor VIIa.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		H56 G100 T101 T102 D196 S197 C198 K199 G200 S202 S221 W222 G223 G225
Binding residue
(residue number reindexed from 1)		H41 G85 T86 T87 D181 S182 C183 K184 G185 S187 S206 W207 G208 G210
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H56 D105 K199 G200 D201 S202
Catalytic site (residue number reindexed from 1) H41 D90 K184 G185 D186 S187
Enzyme Commision number 3.4.21.21: coagulation factor VIIa.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6r2w, PDBe:6r2w, PDBj:6r2w
PDBsum6r2w
PubMed31801825
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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