Structure of PDB 4zxy Chain H Binding Site BS01

Receptor Information
>4zxy Chain H (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTW
YLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
Ligand information
Ligand ID4T1
InChIInChI=1S/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/m1/s1
InChIKeyLXFPTSIBSQOGTO-AREMUKBSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nccc2cc(N[CH]3C(=O)NCc4cccc(NC(=O)CCCc5ccc3cc5)c4)ccc12
CACTVS 3.385Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(NC(=O)CCCc5ccc3cc5)c4)ccc12
OpenEye OEToolkits 1.9.2c1cc2cc(c1)NC(=O)CCCc3ccc(cc3)C(C(=O)NC2)Nc4ccc5c(c4)ccnc5N
OpenEye OEToolkits 1.9.2c1cc2cc(c1)NC(=O)CCCc3ccc(cc3)[C@H](C(=O)NC2)Nc4ccc5c(c4)ccnc5N
ACDLabs 12.01C1(c3ccc(CCCC(Nc2cccc(CNC1=O)c2)=O)cc3)Nc5ccc4c(nccc4c5)N
FormulaC28 H27 N5 O2
Name(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
ChEMBLCHEMBL3594305
DrugBank
ZINCZINC000143629333
PDB chain4zxy 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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PDB4zxy Structure-Based Design of Macrocyclic Coagulation Factor VIIa Inhibitors.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		H57 K60A G97 D189 S190 K192 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H41 K45 G85 D182 S183 K185 S188 S207 W208 G209 G211
Annotation score1
Binding affinityMOAD: Ki=400nM
PDBbind-CN: -logKd/Ki=6.40,Ki=400nM
BindingDB: Ki=400nM
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:4zxy, PDBe:4zxy, PDBj:4zxy
PDBsum4zxy
PubMed26151189
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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