Structure of PDB 5y5u Chain B Binding Site BS01

Receptor Information
>5y5u Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNPALKDE
LLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHV
KDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLS
KALRADENYYKAPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKP
YRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAV
ELRLRNY
Ligand information
Ligand ID8OU
InChIInChI=1S/C20H21N7O2/c1-26-16-3-2-13(10-12(16)11-22-26)23-18-17-15(4-7-21-19(17)29)24-20(25-18)27-8-5-14(28)6-9-27/h2-3,7,10-11,14,28H,4-6,8-9H2,1H3,(H,23,24,25)
InChIKeyFQRDWNFNSKITIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1c2ccc(cc2cn1)Nc3c4c(nc(n3)N5CCC(CC5)O)CC=NC4=O
CACTVS 3.385Cn1ncc2cc(Nc3nc(nc4CC=NC(=O)c34)N5CCC(O)CC5)ccc12
FormulaC20 H21 N7 O2
Name4-[(1-methylindazol-5-yl)amino]-2-(4-oxidanylpiperidin-1-yl)-8H-pyrido[4,3-d]pyrimidin-5-one;
2-(4-hydroxypiperidin-1-yl)-4-((1-methyl-1H-indazol-5-yl)amino)pyrido[4,3-d]pyrimidin-5(6H)-one
ChEMBL
DrugBank
ZINC
PDB chain5y5u Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5y5u Crystal Structures of Spleen Tyrosine Kinase in Complex with Two Novel 4-Aminopyrido[4,3-d] Pyrimidine Derivative Inhibitors.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		L377 G378 V385 A400 M448 E449 M450 A451 G454 P455 L501
Binding residue
(residue number reindexed from 1)		L15 G16 V23 A38 M82 E83 M84 A85 G88 P89 L135
Annotation score1
Binding affinityMOAD: ic50=17.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 R498 N499 D512
Catalytic site (residue number reindexed from 1) D128 R132 N133 D146
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:5y5u, PDBe:5y5u, PDBj:5y5u
PDBsum5y5u
PubMed29890824
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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