Structure of PDB 4yjo Chain A Binding Site BS01

Receptor Information
>4yjo Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPA
LKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQ
NRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISD
FGLSKALRADENYYKAGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEA
FSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVEN
RPGFAAVELRLRNYYYD
Ligand information
Ligand ID4DF
InChIInChI=1S/C20H18ClN7O2S/c1-2-28(17-5-3-4-16-14(17)10-23-27-16)19-15(21)11-22-20(26-19)25-13-7-6-12-9-24-31(29,30)18(12)8-13/h3-8,10-11,24H,2,9H2,1H3,(H,23,27)(H,22,25,26)
InChIKeyXZUGISDIVDJNBC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3Cl
ACDLabs 12.01CCN(c3nc(Nc2ccc1CNS(=O)(c1c2)=O)ncc3Cl)c4cccc5c4cnn5
OpenEye OEToolkits 1.9.2CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5)Cl
FormulaC20 H18 Cl N7 O2 S
Name5-chloro-N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine
ChEMBL
DrugBank
ZINCZINC000034838103
PDB chain4yjo 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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PDB4yjo Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L377 A400 K402 E420 M448 M450 A451 G454 P455 L501 D512
Binding residue
(residue number reindexed from 1)		L15 A38 K40 E58 M86 M88 A89 G92 P93 L139 D150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150 K168
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:4yjo, PDBe:4yjo, PDBj:4yjo
PDBsum4yjo
PubMed21903390
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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