Structure of PDB 3sxs Chain A Binding Site BS01

Receptor Information
>3sxs Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMELKREEITLLKELGSGQFGVVKLGKWKGQYDVAVKMIKEGSMSEDEF
FQEAQTMMKLSHPKLVKFYGVCSKEYPIYIVTEYISNGCLLNYLRSHGKG
LEPSQLLEMCYDVCEGMAFLESHQFIHRDLAARNCLVDRDLCVKVSDFGM
TRYVLDDQYVSSVGTKFPVKWSAPEVFHYFKYSSKSDVWAFGILMWEVFS
LGKMPYDLYTNSEVVLKVSQGHRLYRPHLASDTIYQIMYSCWHELPEKRP
TFQQLLSSIEPLRE
Ligand information
Ligand IDPP2
InChIInChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1
InChIKeyPBBRWFOVCUAONR-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04Clc3ccc(c1[nH+]n(c2ncnc(c12)N)C(C)(C)C)cc3
CACTVS 3.341CC(C)(C)n1[nH+]c(c2ccc(Cl)cc2)c3c(N)ncnc13
OpenEye OEToolkits 1.5.0CC(C)(C)n1c2c(c([nH+]1)c3ccc(cc3)Cl)c(ncn2)N
FormulaC15 H17 Cl N5
Name1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
ChEMBL
DrugBankDB03023
ZINC
PDB chain3sxs Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sxs X-ray crystal structure of bone marrow kinase in the x chromosome: a Tec family kinase.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		L423 A443 K445 I487 T489 I492 L543 S553
Binding residue
(residue number reindexed from 1)		L16 A36 K38 I80 T82 I85 L136 S146
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D536 A538 R540 N541 D554 T572
Catalytic site (residue number reindexed from 1) D129 A131 R133 N134 D147 T165
Enzyme Commision number 2.7.10.2: non-specific 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
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Biological Process
External links
PDB RCSB:3sxs, PDBe:3sxs, PDBj:3sxs
PDBsum3sxs
PubMed21883956
UniProtP51813|BMX_HUMAN Cytoplasmic tyrosine-protein kinase BMX (Gene Name=BMX)

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