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Receptor Information

>4nga 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 ID

2KF

InChI

InChI=1S/C32H38N4O5S/c1-6-40-28-18-23(11-14-27(28)41-20(2)3)30(36-25-12-13-26-22(17-25)15-16-34-31(26)33)32(37)35-19-24-9-7-8-10-29(24)42(38,39)21(4)5/h7-18,20-21,30,36H,6,19H2,1-5H3,(H2,33,34)(H,35,37)/t30-/m1/s1

InChIKey

QHJUWQXHNUKLAP-SSEXGKCCSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)NCc4ccccc4[S](=O)(=O)C(C)C
OpenEye OEToolkits 1.7.6	CCOc1cc(ccc1OC(C)C)C(C(=O)NCc2ccccc2S(=O)(=O)C(C)C)Nc3ccc4c(c3)ccnc4N
OpenEye OEToolkits 1.7.6	CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NCc2ccccc2S(=O)(=O)C(C)C)Nc3ccc4c(c3)ccnc4N
ACDLabs 12.01	O=S(=O)(c1ccccc1CNC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N)C(C)C
CACTVS 3.385	CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc4ccccc4[S](=O)(=O)C(C)C

Formula

C32 H38 N4 O5 S

Name

(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide

PDB chain

4nga Chain H Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4nga Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors.
Resolution	2.15 Å
Binding residue (original residue number in PDB)	L41 H57 K60A P170I D189 S190 K192 S195 V213 S214 W215 G216 Q217 G219
Binding residue (residue number reindexed from 1)	L25 H41 K45 P169 D186 S187 K189 S192 V210 S211 W212 G213 Q214 G215
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.77,Ki=17nM

Enzyme Commision number

3.4.21.21: coagulation factor VIIa.

	Molecular Function
GO:0004252	serine-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:4nga, PDBe:4nga, PDBj:4nga
PDBsum	4nga
PubMed	24900796
UniProt	P08709\|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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Structure of PDB 4nga Chain H Binding Site BS01