Structure of PDB 7cqe Chain A Binding Site BS01

Receptor Information
>7cqe Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDVVIDRNLLILGKILGEGGSVMEGNLKQEDGTSLKVAVKTMKREIEEFL
SEAACMKDFSHPNVIRLLGVCIEMIPKPMVILPFMKYGDLHTYLLYSRLE
TGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCV
ADFGPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHE
MYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLL
ESL
Ligand information
Ligand IDYDJ
InChIInChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
InChIKeyIAYGCINLNONXHY-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cc(c1)F)c2cc(c(s2)C(=O)N[C@H]3CCCNC3)NC(=O)N
OpenEye OEToolkits 1.7.0c1cc(cc(c1)F)c2cc(c(s2)C(=O)NC3CCCNC3)NC(=O)N
CACTVS 3.370NC(=O)Nc1cc(sc1C(=O)N[CH]2CCCNC2)c3cccc(F)c3
CACTVS 3.370NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3cccc(F)c3
ACDLabs 12.01O=C(c1sc(cc1NC(=O)N)c2cccc(F)c2)NC3CCCNC3
FormulaC17 H19 F N4 O2 S
Name5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide
ChEMBLCHEMBL2041933
DrugBankDB12242
ZINCZINC000033359230
PDB chain7cqe Chain A Residue 906 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7cqe Crystal Structure of the Kinase Domain of MerTK in Complex with AZD7762 Provides Clues for Structure-Based Drug Development.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		A617 F673 M674 K675 R727 N728 M730 D741
Binding residue
(residue number reindexed from 1)		A38 F84 M85 K86 R138 N139 M141 D152
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D723 R727 N728 D741
Catalytic site (residue number reindexed from 1) D134 R138 N139 D152
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7cqe, PDBe:7cqe, PDBj:7cqe
PDBsum7cqe
PubMed33114206
UniProtQ12866|MERTK_HUMAN Tyrosine-protein kinase Mer (Gene Name=MERTK)

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