Structure of PDB 5tc0 Chain A Binding Site BS01

Receptor Information
>5tc0 Chain A (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDVVIDRNLLILGKILGEGEFGSVMEGNLKQEDGTSLKVAVKTMKDFSHP
NVMRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRLETGPKHIPL
QTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFMPVKW
IAIETSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPE
DCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESL
Ligand information
Ligand ID79Y
InChIInChI=1S/C18H19N5O4S2/c1-29(25,26)23-8-9-27-15(10-23)14-11-28-18(22-14)12-4-2-3-5-13(12)21-17(24)16-19-6-7-20-16/h2-7,11,15H,8-10H2,1H3,(H,19,20)(H,21,24)/t15-/m0/s1
InChIKeyMPCBXJASUBLGMA-HNNXBMFYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1N(S(C)(=O)=O)CC(OC1)c2csc(n2)c3c(cccc3)NC(c4nccn4)=O
OpenEye OEToolkits 2.0.6CS(=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4
CACTVS 3.385C[S](=O)(=O)N1CCO[CH](C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4
OpenEye OEToolkits 2.0.6CS(=O)(=O)N1CCOC(C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4
CACTVS 3.385C[S](=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4
FormulaC18 H19 N5 O4 S2
NameN-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide
ChEMBLCHEMBL4086393
DrugBank
ZINCZINC000584905091
PDB chain5tc0 Chain A Residue 1100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tc0 Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		A617 K619 L671 P672 F673 M674 G677 N728 M730 A740 D741
Binding residue
(residue number reindexed from 1)		A40 K42 L74 P75 F76 M77 G80 N131 M133 A143 D144
Annotation score1
Binding affinityMOAD: ic50=25nM
PDBbind-CN: -logKd/Ki=7.60,IC50=25nM
Enzymatic activity
Catalytic site (original residue number in PDB) D723 A725 R727 N728 D741 M762
Catalytic site (residue number reindexed from 1) D126 A128 R130 N131 D144 M146
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:5tc0, PDBe:5tc0, PDBj:5tc0
PDBsum5tc0
PubMed28082036
UniProtQ12866|MERTK_HUMAN Tyrosine-protein kinase Mer (Gene Name=MERTK)

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