Structure of PDB 5td2 Chain A Binding Site BS01

Receptor Information
>5td2 Chain A (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEDVVIDRNLLILGKILGEGEFGSVMEGNLKQEDGTSLKVAVKTMAACMK
DFSHPNVMRLLGVCIEMSSPMVILPFMKYGDLHTYLLYSRLETGPKHIPL
QTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFPVKWI
AIESLYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQ
PEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESL
Ligand information
Ligand ID7AE
InChIInChI=1S/C22H26N6O5S2/c1-35(30,31)28-8-11-33-19(13-28)18-14-34-22(26-18)16-12-15(27-6-9-32-10-7-27)2-3-17(16)25-21(29)20-23-4-5-24-20/h2-5,12,14,19H,6-11,13H2,1H3,(H,23,24)(H,25,29)/t19-/m0/s1
InChIKeyWWTNLDQWEKRXNB-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3cc(ccc3NC(=O)c4[nH]ccn4)N5CCOCC5
OpenEye OEToolkits 2.0.6CS(=O)(=O)N1CCOC(C1)c2csc(n2)c3cc(ccc3NC(=O)c4[nH]ccn4)N5CCOCC5
ACDLabs 12.01C1N(S(C)(=O)=O)CC(OC1)c2csc(n2)c3c(ccc(c3)N4CCOCC4)NC(c5nccn5)=O
CACTVS 3.385C[S](=O)(=O)N1CCO[CH](C1)c2csc(n2)c3cc(ccc3NC(=O)c4[nH]ccn4)N5CCOCC5
OpenEye OEToolkits 2.0.6CS(=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3cc(ccc3NC(=O)c4[nH]ccn4)N5CCOCC5
FormulaC22 H26 N6 O5 S2
NameN-[2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}-4-(morpholin-4-yl)phenyl]-1H-imidazole-2-carboxamide
ChEMBLCHEMBL4094158
DrugBank
ZINCZINC000584905233
PDB chain5td2 Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5td2 Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		E595 G596 A617 K619 M650 L671 F673 M674 K675 N728 M730
Binding residue
(residue number reindexed from 1)		E19 G20 A41 K43 M58 L74 F76 M77 K78 N131 M133
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.66,IC50=2.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D723 A725 R727 N728 D741
Catalytic site (residue number reindexed from 1) D126 A128 R130 N131 D144
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:5td2, PDBe:5td2, PDBj:5td2
PDBsum5td2
PubMed28082036
UniProtQ12866|MERTK_HUMAN Tyrosine-protein kinase Mer (Gene Name=MERTK)

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