Structure of PDB 3srv Chain A Binding Site BS01

Receptor Information
>3srv 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]
YLDRKLLTLEDKELGNFGTVKKGYYQMKKVVKTVAVKILKALKDELLAEA
NVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNI
IELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRA
DENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQK
PYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAA
VELRLRNYYYDVV
Ligand information
Ligand IDS19
InChIInChI=1S/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/m0/s1
InChIKeyKBPYMFSSFLOJPH-UONOGXRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)Nc2c(cnc(n2)NC3CCOCC3N)C(=O)N
CACTVS 3.370Cc1ccc(Nc2nc(N[CH]3CCOC[CH]3N)ncc2C(N)=O)cc1
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)Nc2c(cnc(n2)N[C@@H]3CCOC[C@@H]3N)C(=O)N
ACDLabs 12.01O=C(N)c1c(nc(nc1)NC2CCOCC2N)Nc3ccc(cc3)C
CACTVS 3.370Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1
FormulaC17 H22 N6 O2
Name2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide;
GSK143
ChEMBLCHEMBL1835071
DrugBank
ZINC
PDB chain3srv Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3srv Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L377 A400 M448 G454 P455 R498 L501 D512
Binding residue
(residue number reindexed from 1)		L14 A35 M77 G83 P84 R127 L130 D141
Annotation score1
Binding affinityMOAD: ic50=31.6nM
PDBbind-CN: -logKd/Ki=7.50,IC50=31.6nM
BindingDB: IC50=32nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D123 A125 R127 N128 D141 K162
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:3srv, PDBe:3srv, PDBj:3srv
PDBsum3srv
PubMed21903390
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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