Structure of PDB 3bpr Chain B Binding Site BS01

Receptor Information
>3bpr Chain B (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLEDVVIDRNLLILGKILGEEFGSVMEGNLKQEDGTSLKVAVKTMKLIEE
FLSEAACMKDFSHPNVIRLLGVCIEMPMVILPFMKYGDLHTYLLYSRLET
GPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVA
DFGLSPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNH
EMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKL
LESLPD
Ligand information
Ligand IDOLP
InChIInChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
InChIKeyXZEFMZCNXDQXOZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)n1cnc2c1NC(=NC2=Nc3cccc(c3)Cl)NCCO
CACTVS 3.341CC(C)n1cnc2c1NC(=NC2=Nc3cccc(Cl)c3)NCCO
ACDLabs 10.04Clc3cccc(/N=C2\N=C(Nc1c2ncn1C(C)C)NCCO)c3
OpenEye OEToolkits 1.5.0CC(C)n1cnc\2c1NC(=N/C2=N\c3cccc(c3)Cl)NCCO
FormulaC16 H19 Cl N6 O
Name2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE
ChEMBLCHEMBL311228
DrugBankDB08325
ZINCZINC000002391782
PDB chain3bpr Chain B Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bpr Structural insights into the inhibited states of the Mer receptor tyrosine kinase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V601 A617 F673 M674 K675 G677 M730
Binding residue
(residue number reindexed from 1)		V25 A41 F83 M84 K85 G87 M140
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D723 A725 R727 N728 D741
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151
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:3bpr, PDBe:3bpr, PDBj:3bpr
PDBsum3bpr
PubMed19028587
UniProtQ12866|MERTK_HUMAN Tyrosine-protein kinase Mer (Gene Name=MERTK)

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