Structure of PDB 5l30 Chain H Binding Site BS01

Receptor Information
>5l30 Chain H (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGT
WYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPF
P
Ligand information
Ligand ID70A
InChIInChI=1S/C34H35N9O3/c1-19-14-22-4-7-26(19)20(2)18-46-33(45)38-25-6-9-28(34(11-12-34)32-39-41-42-40-32)23(16-25)17-43(3)31(44)29(22)37-24-5-8-27-21(15-24)10-13-36-30(27)35/h4-10,13-16,20,29,37H,11-12,17-18H2,1-3H3,(H2,35,36)(H,38,45)(H,39,40,41,42)/t20-,29+/m0/s1
InChIKeyYSEANFNTDGIIGS-AFJIDDCJSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C2(C(c5ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C4(c3nnnn3)CC4)=O)c(c5)C)Nc6cc7c(cc6)c(ncc7)N)=O
CACTVS 3.385C[CH]1COC(=O)Nc2ccc(c(CN(C)C(=O)[CH](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2)C6(CC6)c7[nH]nnn7
CACTVS 3.385C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2)C6(CC6)c7[nH]nnn7
OpenEye OEToolkits 2.0.5Cc1cc2ccc1[C@H](COC(=O)Nc3ccc(c(c3)CN(C(=O)[C@@H]2Nc4ccc5c(c4)ccnc5N)C)C6(CC6)c7[nH]nnn7)C
OpenEye OEToolkits 2.0.5Cc1cc2ccc1C(COC(=O)Nc3ccc(c(c3)CN(C(=O)C2Nc4ccc5c(c4)ccnc5N)C)C6(CC6)c7[nH]nnn7)C
FormulaC34 H35 N9 O3
Name(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
ChEMBLCHEMBL3902759
DrugBank
ZINCZINC000584905262
PDB chain5l30 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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PDB5l30 Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		H57 C58 K60A G97 T99 D189 S190 K192 S195 S214 W215 G216 Q217 G219
Binding residue
(residue number reindexed from 1)		H41 C42 K45 G85 T87 D183 S184 K186 S189 S208 W209 G210 Q211 G212
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.14,Ki=0.72nM
BindingDB: Ki=0.12nM
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:5l30, PDBe:5l30, PDBj:5l30
PDBsum5l30
PubMed27612545
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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