Structure of PDB 4isi Chain H Binding Site BS01

Receptor Information
>4isi 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 ID1GG
InChIInChI=1S/C24H31ClN6O2/c1-3-24(4-2)12-17(22(32)28-13-14-8-10-15(11-9-14)20(26)27)31-18(24)19(25)30-21(23(31)33)29-16-6-5-7-16/h8-11,16-17H,3-7,12-13H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)/t17-/m0/s1
InChIKeyPSBXYQNRXKCBMB-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCC1(CC)C[CH](N2C(=O)C(=NC(=C12)Cl)NC3CCC3)C(=O)NCc4ccc(cc4)C(N)=N
ACDLabs 12.01O=C1C(=NC(Cl)=C3N1C(C(=O)NCc2ccc(C(=[N@H])N)cc2)CC3(CC)CC)NC4CCC4
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc(cc1)CNC(=O)C2CC(C3=C(N=C(C(=O)N23)NC4CCC4)Cl)(CC)CC)\N
OpenEye OEToolkits 1.7.6CCC1(CC(N2C1=C(N=C(C2=O)NC3CCC3)Cl)C(=O)NCc4ccc(cc4)C(=N)N)CC
CACTVS 3.370CCC1(CC)C[C@H](N2C(=O)C(=NC(=C12)Cl)NC3CCC3)C(=O)NCc4ccc(cc4)C(N)=N
FormulaC24 H31 Cl N6 O2
Name(6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
ChEMBLCHEMBL2334324
DrugBank
ZINCZINC000036413213
PDB chain4isi 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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PDB4isi Design and synthesis of bicyclic pyrazinone and pyrimidinone amides as potent TF-FVIIa inhibitors.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		H57 T98 T99 D189 S190 C191 S195 V213 W215 G216 Q217 G219
Binding residue
(residue number reindexed from 1)		H41 T86 T87 D186 S187 C188 S192 V210 W212 G213 Q214 G215
Annotation score1
Binding affinityMOAD: Ki=7.3nM
PDBbind-CN: -logKd/Ki=8.14,Ki=7.3nM
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:4isi, PDBe:4isi, PDBj:4isi
PDBsum4isi
PubMed23416003
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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