Structure of PDB 5y5t Chain A Binding Site BS01

Receptor Information
>5y5t Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGTVKKGYYQMKKVVKTVAVKILKNALKDELLAEAN
VMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNII
ELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRAD
ENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKP
YRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAV
ELRLRNYYYDVVN
Ligand information
Ligand ID8OR
InChIInChI=1S/C20H24N6O3S/c1-30(28,29)13-8-6-12(7-9-13)23-18-17-16(10-11-22-19(17)27)25-20(26-18)24-15-5-3-2-4-14(15)21/h6-11,14-15H,2-5,21H2,1H3,(H,22,27)(H2,23,24,25,26)/t14-,15-/m0/s1
InChIKeyDVWCWBAFIKQUNR-GJZGRUSLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CS(=O)(=O)c1ccc(cc1)Nc2c3c(nc(n2)NC4CCCCC4N)C=CNC3=O
OpenEye OEToolkits 2.0.6CS(=O)(=O)c1ccc(cc1)Nc2c3c(nc(n2)N[C@H]4CCCC[C@@H]4N)C=CNC3=O
CACTVS 3.385C[S](=O)(=O)c1ccc(Nc2nc(N[C@H]3CCCC[C@@H]3N)nc4C=CNC(=O)c24)cc1
CACTVS 3.385C[S](=O)(=O)c1ccc(Nc2nc(N[CH]3CCCC[CH]3N)nc4C=CNC(=O)c24)cc1
FormulaC20 H24 N6 O3 S
Name2-[[(1S,2S)-2-azanylcyclohexyl]amino]-4-[(4-methylsulfonylphenyl)amino]-6H-pyrido[4,3-d]pyrimidin-5-one;
(1S,2S)-2-((4-((4-(methylsulfonyl)phenyl)amino)-5-oxo-5,6-dihydropyrido[4,3-d]pyrimidin-2-yl)amino)cyclohexan-1-aminium
ChEMBL
DrugBank
ZINC
PDB chain5y5t 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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PDB5y5t Crystal Structures of Spleen Tyrosine Kinase in Complex with Two Novel 4-Aminopyrido[4,3-d] Pyrimidine Derivative Inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A400 M448 E449 A451 G454 P455 L501 D512
Binding residue
(residue number reindexed from 1)		A33 M76 E77 A79 G82 P83 L129 D140
Annotation score1
Binding affinityMOAD: ic50=211nM
PDBbind-CN: -logKd/Ki=6.68,IC50=211nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 R498 N499 D512
Catalytic site (residue number reindexed from 1) D122 R126 N127 D140
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:5y5t, PDBe:5y5t, PDBj:5y5t
PDBsum5y5t
PubMed29890824
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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