Structure of PDB 4yju Chain A Binding Site BS01

Receptor Information
>4yju 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]
YLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPAL
KDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQN
RHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDF
GLSKALRADENYYKAGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAF
SYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENR
PGFAAVELRLRNYYYDV
Ligand information
Ligand ID4DO
InChIInChI=1S/C19H16FN7O2S/c1-27(16-4-2-3-15-13(16)9-22-26-15)18-14(20)10-21-19(25-18)24-12-6-5-11-8-23-30(28,29)17(11)7-12/h2-7,9-10,23H,8H2,1H3,(H,22,26)(H,21,24,25)
InChIKeyAKKNJEBKJABIRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3F
ACDLabs 12.01O=S1(=O)NCc2c1cc(cc2)Nc3ncc(F)c(n3)N(C)c4cccc5c4cnn5
OpenEye OEToolkits 1.9.2CN(c1cccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5)F
FormulaC19 H16 F N7 O2 S
NameN~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-N~4~-(1H-indazol-4-yl)-N~4~-methylpyrimidine-2,4-diamine
ChEMBL
DrugBank
ZINCZINC000034838115
PDB chain4yju 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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PDB4yju Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		L377 G378 A400 K402 E420 M448 A451 G454 P455 L501 S511 D512
Binding residue
(residue number reindexed from 1)		L14 G15 A37 K39 E57 M85 A88 G91 P92 L138 S148 D149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149 K167
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:4yju, PDBe:4yju, PDBj:4yju
PDBsum4yju
PubMed21903390
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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