Structure of PDB 2zwl Chain H Binding Site BS01

Receptor Information
>2zwl Chain H (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHY
RGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLR
APFP
Ligand information
Ligand ID567
InChIInChI=1S/C26H31N7O7S/c27-22(34)10-9-20(25(37)31-12-15-5-7-16(8-6-15)24(28)29)32-26(38)21(33-41(39,40)14-23(35)36)11-17-13-30-19-4-2-1-3-18(17)19/h1-8,13,20-21,30,33H,9-12,14H2,(H2,27,34)(H3,28,29)(H,31,37)(H,32,38)(H,35,36)/t20-,21+/m0/s1
InChIKeyNLKRKTGGXZDTOO-LEWJYISDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)CNC(=O)C(CCC(=O)N)NC(=O)C(Cc2c[nH]c3c2cccc3)NS(=O)(=O)CC(=O)O)N
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc(cc1)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](Cc2c[nH]c3c2cccc3)NS(=O)(=O)CC(=O)O)\N
CACTVS 3.341NC(=O)CC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)CC(O)=O)C(=O)NCc3ccc(cc3)C(N)=N
CACTVS 3.341NC(=O)CC[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)CC(O)=O)C(=O)NCc3ccc(cc3)C(N)=N
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)CC(=O)O)Cc3c2ccccc2nc3)CCC(=O)N
FormulaC26 H31 N7 O7 S
Name2-[[(2R)-1-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]sulfamoyl]ethanoic acid
ChEMBL
DrugBank
ZINCZINC000003989244
PDB chain2zwl 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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PDB2zwl Human factor viia-tissue factor complexed with highly selective peptide inhibitor
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H57 D60 G97 T98 D170G P170I D189 S190 C191 K192 S195 S214 W215 G216 Q217 G219
Binding residue
(residue number reindexed from 1)		H41 D44 G85 T86 D167 P169 D186 S187 C188 K189 S192 S211 W212 G213 Q214 G215
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
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Biological Process
External links
PDB RCSB:2zwl, PDBe:2zwl, PDBj:2zwl
PDBsum2zwl
PubMed
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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