Structure of PDB 7m5z Chain B Binding Site BS01

Receptor Information
>7m5z Chain B (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNKLEDVVIDRNLLILGRILGEGEFGSVMEGNLKQEDGTSLKVAVKTMKL
DNSSQREIEEFLSEAACMKDFSHPNVIRLLGVCIEPKPMVILPFMKYGDL
HTYLLYSRLETGPRHIPLQTLLRFMVDIALGMEYLSNRNFLHRDLAARNC
MLRDDMTVCVADFGPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGM
TPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFS
VLRLQLERLLESLP
Ligand information
Ligand IDYR7
InChIInChI=1S/C23H39FN6O2/c1-2-3-12-25-23-26-16-20(21(29-23)27-17-5-7-19(31)8-6-17)22(32)28-18-9-14-30(15-10-18)13-4-11-24/h16-19,31H,2-15H2,1H3,(H,28,32)(H2,25,26,27,29)/t17-,19-
InChIKeyKOWRWJFANSWOCN-UAPYVXQJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[CH]3CC[CH](O)CC3)n1
CACTVS 3.385CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[C@H]3CC[C@H](O)CC3)n1
OpenEye OEToolkits 2.0.7CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NC3CCN(CC3)CCCF
ACDLabs 12.01OC1CCC(CC1)Nc1nc(NCCCC)ncc1C(=O)NC1CCN(CCCF)CC1
FormulaC23 H39 F N6 O2
Name2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
ChEMBLCHEMBL5196154
DrugBank
ZINC
PDB chain7m5z Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7m5z Development of [ 18 F]MIPS15692, a radiotracer with in vitro proof-of-concept for the imaging of MER tyrosine kinase (MERTK) in neuroinflammatory disease.
Resolution3.06 Å
Binding residue
(original residue number in PDB)		V601 A617 L671 M674 K675 M730
Binding residue
(residue number reindexed from 1)		V28 A44 L92 M95 K96 M151
Annotation score1
Enzymatic activity
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:7m5z, PDBe:7m5z, PDBj:7m5z
PDBsum7m5z
PubMed34563964
UniProtQ12866|MERTK_HUMAN Tyrosine-protein kinase Mer (Gene Name=MERTK)

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