Structure of PDB 4yjs Chain A Binding Site BS01

Receptor Information
>4yjs Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YLDRKLLTLEDKELGTVKKGYYQMKKVVKTVAVKILALKDELLAEANVMQ
QLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELV
HQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENY
YKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRG
MKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELR
LRNYYYD
Ligand information
Ligand ID4DN
InChIInChI=1S/C21H21N7O3S/c29-10-2-9-28(18-4-1-3-17-16(18)13-23-27-17)20-7-8-22-21(26-20)25-15-6-5-14-12-24-32(30,31)19(14)11-15/h1,3-8,11,13,24,29H,2,9-10,12H2,(H,23,27)(H,22,25,26)
InChIKeyXIWBNOAYPAXNEG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(cn[nH]2)c(c1)N(CCCO)c3ccnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5
CACTVS 3.385OCCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45
ACDLabs 12.01O=S1(=O)NCc2c1cc(cc2)Nc3nc(ccn3)N(CCCO)c4cccc5nncc45
FormulaC21 H21 N7 O3 S
Name3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol
ChEMBL
DrugBank
ZINCZINC000139735573
PDB chain4yjs 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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PDB4yjs Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Resolution2.22 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)		A32 K34 E45 M73 M75 A76 G79 P80 L126 S136 D137
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D119 A121 R123 N124 D137 K158
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4yjs, PDBe:4yjs, PDBj:4yjs
PDBsum4yjs
PubMed21903390
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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