Structure of PDB 4yjt Chain A Binding Site BS01

Receptor Information
>4yjt Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPAL
KDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQN
RHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDF
GLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMW
EAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDV
ENRPGFAAVELRLRNYYYDV
Ligand information
Ligand ID4DQ
InChIInChI=1S/C20H18FN7O2S/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)
InChIKeyLLBDUMUPBVPAMJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5)F
ACDLabs 12.01Fc3c(N(c2c1cnnc1ccc2)CC)nc(nc3)Nc5cc4S(=O)(=O)NCc4cc5
CACTVS 3.385CCN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3F
FormulaC20 H18 F N7 O2 S
NameN~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine
ChEMBL
DrugBank
ZINCZINC000034838100
PDB chain4yjt Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4yjt Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Resolution1.52 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)		L14 A37 K39 E57 M85 M87 A88 G91 P92 L138 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 K170
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
View graph for
Biological Process
External links
PDB RCSB:4yjt, PDBe:4yjt, PDBj:4yjt
PDBsum4yjt
PubMed21903390
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

[Back to BioLiP]