Structure of PDB 4yjr Chain A Binding Site BS01

Receptor Information
>4yjr Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YLDRKLLTLEDKELGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELL
AEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKD
KNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKA
LRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSY
GQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPG
FAAVELRLRNYYYDV
Ligand information
Ligand ID4DJ
InChIInChI=1S/C22H22N8O/c1-29-19-7-6-16(12-15(19)13-25-29)26-22-23-9-8-21(27-22)30(10-3-11-31)20-5-2-4-18-17(20)14-24-28-18/h2,4-9,12-14,31H,3,10-11H2,1H3,(H,24,28)(H,23,26,27)
InChIKeyVKBDFJNINXDOJC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cn1c2c(cn1)cc(cc2)Nc3nccc(n3)N(CCCO)c4c5c(ccc4)nnc5
CACTVS 3.385Cn1ncc2cc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)ccc12
OpenEye OEToolkits 1.9.2Cn1c2ccc(cc2cn1)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5
FormulaC22 H22 N8 O
Name3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol
ChEMBL
DrugBank
ZINCZINC000139779366
PDB chain4yjr Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yjr Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Resolution1.32 Å
Binding residue
(original residue number in PDB)		V385 A400 K402 E420 M448 M450 A451 G454 P455 L501 S511 D512
Binding residue
(residue number reindexed from 1)		V17 A32 K34 E52 M80 M82 A83 G86 P87 L133 S143 D144
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D126 A128 R130 N131 D144 K165
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:4yjr, PDBe:4yjr, PDBj:4yjr
PDBsum4yjr
PubMed21903390
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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