Structure of PDB 3tcp Chain B Binding Site BS01

Receptor Information
>3tcp Chain B (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLEDVVIDRNLLILGKILGEGSVMEGNLKQEDGTSLKVAVKTMKEAACMK
DFSHPNVIRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRLETGP
KHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADF
MPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYD
YLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESL
Ligand information
Ligand IDCKJ
InChIInChI=1S/C22H29FN6/c1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27)/t15-,18-
InChIKeyOGEBRHQLRGFBNV-RZDIXWSQSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCNc1ncc2c(n1)n(C[C@@H]3CC[C@@H](N)CC3)nc2c4ccc(F)cc4
ACDLabs 12.01Fc4ccc(c2nn(c1nc(ncc12)NCCCC)CC3CCC(N)CC3)cc4
OpenEye OEToolkits 1.7.2CCCCNc1ncc2c(nn(c2n1)CC3CCC(CC3)N)c4ccc(cc4)F
CACTVS 3.370CCCCNc1ncc2c(n1)n(C[CH]3CC[CH](N)CC3)nc2c4ccc(F)cc4
FormulaC22 H29 F N6
Name1-[(trans-4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
ChEMBLCHEMBL2036808
DrugBank
ZINC
PDB chain3tcp Chain B Residue 2 [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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PDB3tcp Discovery of Novel Small Molecule Mer Kinase Inhibitors for the Treatment of Pediatric Acute Lymphoblastic Leukemia.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		A617 M674 R727 M730
Binding residue
(residue number reindexed from 1)		A39 M82 R135 M138
Annotation score1
Binding affinityBindingDB: IC50=2.9nM,Ki=4.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D723 A725 R727 N728 D741 M762
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149 M151
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:3tcp, PDBe:3tcp, PDBj:3tcp
PDBsum3tcp
PubMed22662287
UniProtQ12866|MERTK_HUMAN Tyrosine-protein kinase Mer (Gene Name=MERTK)

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