Structure of PDB 7aaz Chain A Binding Site BS01

Receptor Information
>7aaz Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNKLEDVVIDRNLLILGKILGEGEFGSVMEGNLKQEDGTSLKVAVKTMKL
DNSSQREIEEFLSEAACMKDFSHPNVIRLLGVCIEMSSQGIPKPMVILPF
MKYGDLHTYLLYSRLETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRD
LAARNCMLRDDMTVCVADFGLSKKIYSGDYYRQGRIAKMPVKWIAIESLA
DRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPE
DCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESLPD
Ligand information
Ligand IDR6K
InChIInChI=1S/C34H41N7O2/c1-39-14-16-41(17-15-39)21-24-6-10-26(11-7-24)27-12-8-25(9-13-27)23-43-32-5-3-4-31(32)38-34(42)30-18-28(19-36-33(30)35)29-20-37-40(2)22-29/h6-13,18-20,22,31-32H,3-5,14-17,21,23H2,1-2H3,(H2,35,36)(H,38,42)/t31-,32-/m0/s1
InChIKeyGTVWQFJFCAUNFY-ACHIHNKUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c5cc(cnc5N)c6cnn(C)c6)cc3
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2cc(c(nc2)N)C(=O)N[C@H]3CCC[C@@H]3OCc4ccc(cc4)c5ccc(cc5)CN6CCN(CC6)C
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)c3ccc(CO[CH]4CCC[CH]4NC(=O)c5cc(cnc5N)c6cnn(C)c6)cc3
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2cc(c(nc2)N)C(=O)NC3CCCC3OCc4ccc(cc4)c5ccc(cc5)CN6CCN(CC6)C
FormulaC34 H41 N7 O2
Name2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
ChEMBLCHEMBL4857737
DrugBank
ZINC
PDB chain7aaz Chain A Residue 901 [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]
PDB7aaz A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding.
Resolution1.855 Å
Binding residue
(original residue number in PDB)		A617 F634 E637 M641 L671 F673 M674 M730 D741 F742 G743 S745 Y753
Binding residue
(residue number reindexed from 1)		A44 F61 E64 M68 L98 F100 M101 M157 D168 F169 G170 S172 Y180
Annotation score1
Binding affinityBindingDB: IC50=<10nM
Enzymatic activity
Catalytic site (original residue number in PDB) D723 R727 N728 D741
Catalytic site (residue number reindexed from 1) D150 R154 N155 D168
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7aaz, PDBe:7aaz, PDBj:7aaz
PDBsum7aaz
PubMed33119085
UniProtQ12866|MERTK_HUMAN Tyrosine-protein kinase Mer (Gene Name=MERTK)

[Back to BioLiP]