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Structure of PDB 1z6j Chain H Binding Site BS02

Receptor Information
>1z6j 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 IDPY3
InChIInChI=1S/C34H40N10O4/c1-5-20(4)42-32(46)24-12-23(13-25(35)14-24)28-17-40-31(41-19(2)3)34(48)44(28)18-29(45)39-16-22-7-6-21(30(36)37)15-27(22)33(47)43-26-8-10-38-11-9-26/h6-15,17,19-20H,5,16,18,35H2,1-4H3,(H3,36,37)(H,39,45)(H,40,41)(H,42,46)(H,38,43,47)/t20-/m1/s1
InChIKeyHLQIVSDFLBJBKY-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(C)NC(=O)c1cc(cc(c1)N)C2=CN=C(C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(=N)N)NC(C)C
OpenEye OEToolkits 1.5.0CC[C@@H](C)NC(=O)c1cc(cc(c1)N)C2=CN=C(C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(=N)N)NC(C)C
CACTVS 3.341CC[C@@H](C)NC(=O)c1cc(N)cc(c1)C2=CN=C(NC(C)C)C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(N)=N
ACDLabs 10.04O=C(Nc1ccncc1)c2cc(C(=[N@H])N)ccc2CNC(=O)CN3C(=CN=C(NC(C)C)C3=O)c4cc(N)cc(C(=O)NC(C)CC)c4
CACTVS 3.341CC[CH](C)NC(=O)c1cc(N)cc(c1)C2=CN=C(NC(C)C)C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(N)=N
FormulaC34 H40 N10 O4
Name5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-METHYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-OXOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLBENZAMIDE
ChEMBLCHEMBL372240
DrugBank
ZINCZINC000024715631
PDB chain1z6j Chain H Residue 403 [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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PDB1z6j Structure-based design and synthesis of pyrazinones containing novel P1 'side pocket' moieties as inhibitors of TF/VIIa.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H57 C58 D60 G97 T98 D189 S190 C191 K192 S195 S214 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		H41 C42 D44 G85 T86 D186 S187 C188 K189 S192 S211 W212 G213 G215 C216
Annotation score1
Binding affinityMOAD: ic50=0.0094uM
PDBbind-CN: -logKd/Ki=8.03,IC50=0.0094uM
BindingDB: IC50=9.4nM
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:1z6j, PDBe:1z6j, PDBj:1z6j
PDBsum1z6j
PubMed15913999
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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