Structure of PDB 4yjq Chain A Binding Site BS01

Receptor Information
>4yjq Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YLDRKLLTLEDKELGGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDEL
LAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVK
DKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSK
ALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFS
YGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRP
GFAAVELRLRNYYYDV
Ligand information
Ligand ID4DK
InChIInChI=1S/C24H23N7O2/c1-16-23(33-15-26-16)17-5-2-6-18(13-17)28-24-25-10-9-22(29-24)31(11-4-12-32)21-8-3-7-20-19(21)14-27-30-20/h2-3,5-10,13-15,32H,4,11-12H2,1H3,(H,27,30)(H,25,28,29)
InChIKeyONJMWLWJHWIOQJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(ocn1)c2cccc(c2)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5
ACDLabs 12.01Cc1c(ocn1)c2cc(ccc2)Nc3nccc(n3)N(CCCO)c4c5c(ccc4)nnc5
CACTVS 3.385Cc1ncoc1c2cccc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)c2
FormulaC24 H23 N7 O2
Name3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol
ChEMBL
DrugBank
ZINCZINC000139779186
PDB chain4yjq Chain A Residue 701 [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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PDB4yjq Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Resolution1.34 Å
Binding residue
(original residue number in PDB)		L377 G378 A400 K402 E420 L446 M448 M450 A451 G454 L501 S511 D512
Binding residue
(residue number reindexed from 1)		L14 G15 A33 K35 E53 L79 M81 M83 A84 G87 L134 S144 D145
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D127 A129 R131 N132 D145 K166
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:4yjq, PDBe:4yjq, PDBj:4yjq
PDBsum4yjq
PubMed21903390
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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