Structure of PDB 4m3q Chain B Binding Site BS01

Receptor Information
>4m3q Chain B (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEDVVIDRNLLILGKILGSVMEGNLKSLKVAVKTMFLSEAACMKDFSHPN
VIRLLGVCIKPMVILPFMKYGDLHTYLLYSRLETGPKHIPLQTLLKFMVD
IALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFGPVKWIAIESLADR
VYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDC
LDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESL
Ligand information
Ligand ID24K
InChIInChI=1S/C19H27N5O/c1-2-3-11-21-19-22-13-16(17-6-4-5-12-20-17)18(24-19)23-14-7-9-15(25)10-8-14/h4-6,12-15,25H,2-3,7-11H2,1H3,(H2,21,22,23,24)/t14-,15-
InChIKeyDMDQOCLVSGUEJT-SHTZXODSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(c(cnc1NCCCC)c2ncccc2)NC3CCC(O)CC3
OpenEye OEToolkits 1.7.6CCCCNc1ncc(c(n1)NC2CCC(CC2)O)c3ccccn3
CACTVS 3.385CCCCNc1ncc(c(N[CH]2CC[CH](O)CC2)n1)c3ccccn3
CACTVS 3.385CCCCNc1ncc(c(N[C@@H]2CC[C@@H](O)CC2)n1)c3ccccn3
FormulaC19 H27 N5 O
Nametrans-4-{[2-(butylamino)-5-(pyridin-2-yl)pyrimidin-4-yl]amino}cyclohexanol
ChEMBLCHEMBL3092785
DrugBank
ZINC
PDB chain4m3q Chain B Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m3q Pseudo-Cyclization through Intramolecular Hydrogen Bond Enables Discovery of Pyridine Substituted Pyrimidines as New Mer Kinase Inhibitors.
Resolution2.718 Å
Binding residue
(original residue number in PDB)		L593 A617 M674 G677 M730
Binding residue
(residue number reindexed from 1)		L17 A31 M68 G71 M124
Annotation score1
Binding affinityBindingDB: IC50=55nM
Enzymatic activity
Catalytic site (original residue number in PDB) D723 A725 R727 N728 D741
Catalytic site (residue number reindexed from 1) D117 A119 R121 N122 D135
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4m3q, PDBe:4m3q, PDBj:4m3q
PDBsum4m3q
PubMed24195762
UniProtQ12866|MERTK_HUMAN Tyrosine-protein kinase Mer (Gene Name=MERTK)

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