Structure of PDB 5tqg Chain H Binding Site BS01

Receptor Information
>5tqg 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 ID7KS
InChIInChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32-/m1/s1
InChIKeyUWAQLEGUXYPPDC-ZUQCGGBESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c53NC(CC(c6cc(C(Nc2cc1c(cnc(c1cc2)N)F)C(N(C)Cc(c(cc3)S(C4CC4)(=O)=O)c5)=O)ccc6OCC(F)F)C)=O
OpenEye OEToolkits 2.0.6C[C@@H]1CC(=O)Nc2ccc(c(c2)CN(C(=O)[C@@H](c3ccc(c1c3)OCC(F)F)Nc4ccc5c(c4)c(cnc5N)F)C)S(=O)(=O)C6CC6
CACTVS 3.385C[CH]1CC(=O)Nc2ccc(c(CN(C)C(=O)[CH](Nc3ccc4c(N)ncc(F)c4c3)c5ccc(OCC(F)F)c1c5)c2)[S](=O)(=O)C6CC6
OpenEye OEToolkits 2.0.6CC1CC(=O)Nc2ccc(c(c2)CN(C(=O)C(c3ccc(c1c3)OCC(F)F)Nc4ccc5c(c4)c(cnc5N)F)C)S(=O)(=O)C6CC6
CACTVS 3.385C[C@@H]1CC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c5ccc(OCC(F)F)c1c5)c2)[S](=O)(=O)C6CC6
FormulaC34 H34 F3 N5 O5 S
Name(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
ChEMBLCHEMBL3898956
DrugBank
ZINCZINC000221943577
PDB chain5tqg 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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PDB5tqg Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L41 C42 H57 K60A P170I D189 S190 K192 S195 S214 W215 G216 Q217 G219 C220
Binding residue
(residue number reindexed from 1)		L25 C26 H41 K45 P165 D182 S183 K185 S188 S207 W208 G209 Q210 G211 C212
Annotation score1
Binding affinityMOAD: Ki=0.24nM
PDBbind-CN: -logKd/Ki=9.62,Ki=0.24nM
BindingDB: Ki=0.240000nM
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:5tqg, PDBe:5tqg, PDBj:5tqg
PDBsum5tqg
PubMed28105277
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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