Structure of PDB 4ng9 Chain H Binding Site BS01

Receptor Information
>4ng9 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 ID2KE
InChIInChI=1S/C29H33N5O5S/c1-4-38-26-16-21(8-11-25(26)39-18(2)3)27(34-22-9-10-24-20(15-22)12-13-32-28(24)30)29(35)33-17-19-6-5-7-23(14-19)40(31,36)37/h5-16,18,27,34H,4,17H2,1-3H3,(H2,30,32)(H,33,35)(H2,31,36,37)/t27-/m1/s1
InChIKeySPHDBMSKHYVTNQ-HHHXNRCGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc4cccc(c4)[S](N)(=O)=O
CACTVS 3.385CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)NCc4cccc(c4)[S](N)(=O)=O
ACDLabs 12.01O=S(=O)(N)c1cccc(c1)CNC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1OC(C)C)C(C(=O)NCc2cccc(c2)S(=O)(=O)N)Nc3ccc4c(c3)ccnc4N
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NCc2cccc(c2)S(=O)(=O)N)Nc3ccc4c(c3)ccnc4N
FormulaC29 H33 N5 O5 S
Name(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(3-sulfamoylbenzyl)ethanamide
ChEMBL
DrugBank
ZINCZINC000059374570
PDB chain4ng9 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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PDB4ng9 Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H57 D60 G97 T98 T99 D102 D189 S190 K192 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H41 D44 G85 T86 T87 D90 D182 S183 K185 S188 S207 W208 G209 G211
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.12,Ki=75nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4ng9, PDBe:4ng9, PDBj:4ng9
PDBsum4ng9
PubMed24900796
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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