Structure of PDB 1qfk Chain H Binding Site BS01

Receptor Information
>1qfk Chain H (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRG
TWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAP
FP
Ligand information
Ligand ID0Z6
InChIInChI=1S/C25H35ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,33H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/p+1/t19-,20+,21+,22-/m1/s1
InChIKeyZKHBINZTIMXMQW-CLAROIROSA-O
SMILES
SoftwareSMILES
CACTVS 3.370N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O)N
ACDLabs 12.01ClCC(O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[NH2+])\N
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)N
CACTVS 3.370N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
FormulaC25 H36 Cl N6 O3
NameD-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide;
FFRCK
ChEMBL
DrugBank
ZINC
PDB chain1qfk Chain H Residue 1 [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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PDB1qfk Structure of human factor VIIa and its implications for the triggering of blood coagulation.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H193 T238 T239 P321 D338 S339 C340 K341 G342 S344 S363 W364 G365 Q366
Binding residue
(residue number reindexed from 1)		H41 T86 T87 P167 D184 S185 C186 K187 G188 S190 S209 W210 G211 Q212
Annotation score1
Enzymatic activity
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
View graph for
Biological Process
External links
PDB RCSB:1qfk, PDBe:1qfk, PDBj:1qfk
PDBsum1qfk
PubMed10430872
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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