Structure of PDB 4mha Chain B Binding Site BS02

Receptor Information
>4mha Chain B (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEDVVIDRNLLILGKILGEGEFGSVMEGNLKQEDGTSLKVAVKTMKDFSH
PNVIRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRLETGPKHIP
LQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFPVKW
IAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHG
HRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESLP
Ligand information
Ligand ID4MH
InChIInChI=1S/C22H32N6O4S/c1-2-3-12-24-22-26-14-19(20(28-22)27-16-6-8-17(29)9-7-16)21(30)25-13-15-4-10-18(11-5-15)33(23,31)32/h4-5,10-11,14,16-17,29H,2-3,6-9,12-13H2,1H3,(H,25,30)(H2,23,31,32)(H2,24,26,27,28)/t16-,17-
InChIKeyCQFHCAGCNILQLR-QAQDUYKDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NCc3ccc(cc3)S(=O)(=O)N
CACTVS 3.385CCCCNc1ncc(C(=O)NCc2ccc(cc2)[S](N)(=O)=O)c(N[CH]3CC[CH](O)CC3)n1
CACTVS 3.385CCCCNc1ncc(C(=O)NCc2ccc(cc2)[S](N)(=O)=O)c(N[C@@H]3CC[C@@H](O)CC3)n1
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)CNC(=O)c2cnc(nc2NC3CCC(O)CC3)NCCCC
FormulaC22 H32 N6 O4 S
Name2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(4-sulfamoylbenzyl)pyrimidine-5-carboxamide
ChEMBLCHEMBL3093755
DrugBank
ZINC
PDB chain4mha Chain B Residue 905 [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]
PDB4mha Discovery of Mer specific tyrosine kinase inhibitors for the treatment and prevention of thrombosis.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		L593 A617 I650 P672 F673 M674 K675
Binding residue
(residue number reindexed from 1)		L17 A41 I54 P76 F77 M78 K79
Annotation score1
Binding affinityBindingDB: IC50=5.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D723 A725 R727 N728 D741
Catalytic site (residue number reindexed from 1) D127 A129 R131 N132 D145
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:4mha, PDBe:4mha, PDBj:4mha
PDBsum4mha
PubMed24219778
UniProtQ12866|MERTK_HUMAN Tyrosine-protein kinase Mer (Gene Name=MERTK)

[Back to BioLiP]