Structure of PDB 4mha Chain A Binding Site BS01

Receptor Information
>4mha Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVIDRNLLILGKILGEGSVMEGNLKQEDGTSLKVAVKTMKLDNSSQREIE
EFLSEAACMKDFSHPNVIRLLGVCIEPKPMVILPFMKYGDLHTYLLYSRL
ETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVC
VADFGPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNH
EMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKL
LESLPD
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 A Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 F673 M674 G677 M730 D741
Binding residue
(residue number reindexed from 1)		L14 A35 F85 M86 G89 M142 D153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.28,IC50=0.0052uM
BindingDB: IC50=5.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D723 A725 R727 N728 D741
Catalytic site (residue number reindexed from 1) D135 A137 R139 N140 D153
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
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Biological Process
External links
PDB RCSB:4mha, PDBe:4mha, PDBj:4mha
PDBsum4mha
PubMed24219778
UniProtQ12866|MERTK_HUMAN Tyrosine-protein kinase Mer (Gene Name=MERTK)

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