Structure of PDB 4mh7 Chain A Binding Site BS02

Receptor Information
>4mh7 Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEDVVIDRNLLILGKILGEGEFGSVMEGNLKQEDGTSLKVAVKTAACMKD
FSHPNVIRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRLETGPK
HIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFP
VKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYL
LHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESL
Ligand information
Ligand IDMH7
InChIInChI=1S/C20H35N5O2/c1-4-6-12-21-20-22-14-17(19(27)25(3)13-7-5-2)18(24-20)23-15-8-10-16(26)11-9-15/h14-16,26H,4-13H2,1-3H3,(H2,21,22,23,24)/t15-,16-
InChIKeyXUYGOTAWDBTFJQ-WKILWMFISA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1cnc(nc1NC2CCC(O)CC2)NCCCC)N(CCCC)C
CACTVS 3.385CCCCNc1ncc(C(=O)N(C)CCCC)c(N[CH]2CC[CH](O)CC2)n1
CACTVS 3.385CCCCNc1ncc(C(=O)N(C)CCCC)c(N[C@@H]2CC[C@@H](O)CC2)n1
OpenEye OEToolkits 1.7.6CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)N(C)CCCC
FormulaC20 H35 N5 O2
NameN-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide
ChEMBLCHEMBL3093760
DrugBank
ZINC
PDB chain4mh7 Chain A Residue 906 [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]
PDB4mh7 Discovery of Mer specific tyrosine kinase inhibitors for the treatment and prevention of thrombosis.
Resolution2.51 Å
Binding residue
(original residue number in PDB)		G594 A617 F673 M674 K675 A740
Binding residue
(residue number reindexed from 1)		G18 A41 F80 M81 K82 A147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.23,IC50=5.9uM
BindingDB: IC50=5900nM
Enzymatic activity
Catalytic site (original residue number in PDB) D723 A725 R727 N728 D741
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148
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:4mh7, PDBe:4mh7, PDBj:4mh7
PDBsum4mh7
PubMed24219778
UniProtQ12866|MERTK_HUMAN Tyrosine-protein kinase Mer (Gene Name=MERTK)

[Back to BioLiP]