Structure of PDB 4yjp Chain A Binding Site BS01

Receptor Information
>4yjp Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNDPALKDE
LLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHV
KDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLS
KALRADENYYKAGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYG
QKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGF
AAVELRLRNYYYD
Ligand information
Ligand ID4DL
InChIInChI=1S/C20H19N7O3S/c28-9-8-27(17-3-1-2-16-15(17)12-22-26-16)19-6-7-21-20(25-19)24-14-5-4-13-11-23-31(29,30)18(13)10-14/h1-7,10,12,23,28H,8-9,11H2,(H,22,26)(H,21,24,25)
InChIKeyFJNNGDRUSXSMAJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45
ACDLabs 12.01OCCN(c1nc(ncc1)Nc2cc3c(cc2)CNS3(=O)=O)c4cccc5nncc45
OpenEye OEToolkits 1.9.2c1cc2c(cn[nH]2)c(c1)N(CCO)c3ccnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5
FormulaC20 H19 N7 O3 S
Name2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol
ChEMBL
DrugBank
ZINCZINC000139756333
PDB chain4yjp 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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PDB4yjp Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		A400 K402 E420 M448 M450 A451 G454 P455 L501 S511 D512
Binding residue
(residue number reindexed from 1)		A37 K39 E54 M82 M84 A85 G88 P89 L135 S145 D146
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D128 A130 R132 N133 D146 K164
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:4yjp, PDBe:4yjp, PDBj:4yjp
PDBsum4yjp
PubMed21903390
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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