Structure of PDB 5tqf Chain H Binding Site BS01

Receptor Information
>5tqf 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
PRLMTQDCLQQSRKPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTW
YLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
Ligand information
Ligand ID7KR
InChIInChI=1S/C31H31N5O4S/c1-36-18-22-17-23(7-11-27(22)41(39,40)25-8-9-25)34-28(37)12-5-19-3-2-4-21(15-19)29(31(36)38)35-24-6-10-26-20(16-24)13-14-33-30(26)32/h2-4,6-7,10-11,13-17,25,29,35H,5,8-9,12,18H2,1H3,(H2,32,33)(H,34,37)/t29-/m1/s1
InChIKeyLGIRRDHRFMYVGC-GDLZYMKVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)CCc4cccc(c4)[C@H](C1=O)Nc5ccc6c(c5)ccnc6N
ACDLabs 12.01c53NC(CCc6cc(C(Nc2cc1ccnc(c1cc2)N)C(N(C)Cc(c(cc3)S(C4CC4)(=O)=O)c5)=O)ccc6)=O
OpenEye OEToolkits 2.0.6CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)CCc4cccc(c4)C(C1=O)Nc5ccc6c(c5)ccnc6N
CACTVS 3.385CN1Cc2cc(NC(=O)CCc3cccc(c3)[C@@H](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6
CACTVS 3.385CN1Cc2cc(NC(=O)CCc3cccc(c3)[CH](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6
FormulaC31 H31 N5 O4 S
Name(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
ChEMBLCHEMBL3905354
DrugBank
ZINCZINC000221479152
PDB chain5tqf 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5tqf Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L41 C42 H57 K60A D189 S190 K192 S195 S214 W215 G216 Q217 G219
Binding residue
(residue number reindexed from 1)		L25 C26 H41 K45 D182 S183 K185 S188 S207 W208 G209 Q210 G211
Annotation score1
Binding affinityMOAD: Ki<5nM
PDBbind-CN: -logKd/Ki=8.30,Ki<5nM
BindingDB: Ki=58nM
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
View graph for
Biological Process
External links
PDB RCSB:5tqf, PDBe:5tqf, PDBj:5tqf
PDBsum5tqf
PubMed28105277
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

[Back to BioLiP]