Structure of PDB 4zxx Chain H Binding Site BS01

Receptor Information
>4zxx 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 ID4T0
InChIInChI=1S/C32H35N5O4S/c1-20(2)42(40,41)29-14-12-25(35-21(3)38)19-27(29)28-10-7-17-37(28)32(39)30(22-8-5-4-6-9-22)36-24-11-13-26-23(18-24)15-16-34-31(26)33/h4-6,8-9,11-16,18-20,28,30,36H,7,10,17H2,1-3H3,(H2,33,34)(H,35,38)/t28-,30-/m1/s1
InChIKeyKDJVHAKXSVDSAV-PQHLKRTFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)S(=O)(=O)c1ccc(cc1C2CCCN2C(=O)C(c3ccccc3)Nc4ccc5c(c4)ccnc5N)NC(=O)C
CACTVS 3.385CC(C)[S](=O)(=O)c1ccc(NC(C)=O)cc1[C@H]2CCCN2C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c5ccccc5
ACDLabs 12.01c1(cc2ccnc(c2cc1)N)NC(C(N4CCCC4c3cc(NC(C)=O)ccc3S(=O)(=O)C(C)C)=O)c5ccccc5
CACTVS 3.385CC(C)[S](=O)(=O)c1ccc(NC(C)=O)cc1[CH]2CCCN2C(=O)[CH](Nc3ccc4c(N)nccc4c3)c5ccccc5
OpenEye OEToolkits 1.9.2CC(C)S(=O)(=O)c1ccc(cc1[C@H]2CCCN2C(=O)[C@@H](c3ccccc3)Nc4ccc5c(c4)ccnc5N)NC(=O)C
FormulaC32 H35 N5 O4 S
NameN-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide
ChEMBLCHEMBL3594315
DrugBank
ZINCZINC000140186022
PDB chain4zxx Chain H Residue 301 [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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PDB4zxx Structure-Based Design of Macrocyclic Coagulation Factor VIIa Inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L41 H57 K60A D189 S190 K192 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		L25 H41 K45 D186 S187 K189 S192 S211 W212 G213 G215
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.10,Ki=8nM
BindingDB: Ki=8.0nM
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:4zxx, PDBe:4zxx, PDBj:4zxx
PDBsum4zxx
PubMed26151189
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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