Structure of PDB 7ab2 Chain A Binding Site BS01

Receptor Information
>7ab2 Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMEELQNKLEDVVIDRNLLILGRILGEGEFGSVMEGNLKQEDGTSLKVA
VKTMSQREIEEFLSEAACMKDFSHPNVIRLLGVCIEMSSQGIPKPMVILP
FMKYGDLHTYLLYSRLETGPRHIPLQTLLRFMVDIALGMEYLSNRNFLHR
DLAARNCMLRDDMTVCVADFPVKWIAIESLADRVYTSKSDVWAFGVTMWE
IATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPL
DRPTFSVLRLQLERLLESLP
Ligand information
Ligand IDR6N
InChIInChI=1S/C28H40N6O/c1-3-4-13-29-28-30-18-25-26(20-34(27(25)31-28)23-9-11-24(35)12-10-23)22-7-5-21(6-8-22)19-33-16-14-32(2)15-17-33/h5-8,18,20,23-24,35H,3-4,9-17,19H2,1-2H3,(H,29,30,31)/t23-,24-
InChIKeyMJSHVHLADKXCML-RQNOJGIXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCNc1ncc2c(n1)n(cc2c3ccc(CN4CCN(C)CC4)cc3)[CH]5CC[CH](O)CC5
CACTVS 3.385CCCCNc1ncc2c(n1)n(cc2c3ccc(CN4CCN(C)CC4)cc3)[C@@H]5CC[C@@H](O)CC5
OpenEye OEToolkits 2.0.7CCCCNc1ncc2c(cn(c2n1)C3CCC(CC3)O)c4ccc(cc4)CN5CCN(CC5)C
FormulaC28 H40 N6 O
Name4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
ChEMBLCHEMBL3326006
DrugBank
ZINC
PDB chain7ab2 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ab2 A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		V601 A617 L671 F673 M674 K675
Binding residue
(residue number reindexed from 1)		V34 A50 L99 F101 M102 K103
Annotation score1
Binding affinityBindingDB: IC50=2.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D723 R727 N728 D741
Catalytic site (residue number reindexed from 1) D151 R155 N156 D169
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:7ab2, PDBe:7ab2, PDBj:7ab2
PDBsum7ab2
PubMed33119085
UniProtQ12866|MERTK_HUMAN Tyrosine-protein kinase Mer (Gene Name=MERTK)

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