Structure of PDB 4xg6 Chain A Binding Site BS01

Receptor Information
>4xg6 Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPA
LKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQ
NRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISD
FGLSKALRADENYYKAQTHPVKWYAPECINYYKFSSKSDVWSFGVLMWEA
FSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVEN
RPGFAAVELRLRNYYYDVVNL
Ligand information
Ligand IDX6G
InChIInChI=1S/C20H24N6O/c1-13-6-14(2)8-17(7-13)22-20-21-5-4-19(23-20)26-10-16(15(3)24-26)9-25-11-18(27)12-25/h4-8,10,18,27H,9,11-12H2,1-3H3,(H,21,22,23)
InChIKeyOQBGPKGYCQBCOV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(C)cc(Nc2nccc(n2)n3cc(CN4CC(O)C4)c(C)n3)c1
ACDLabs 12.01n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3)C)Nc4cc(cc(c4)C)C
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1)Nc2nccc(n2)n3cc(c(n3)C)CN4CC(C4)O)C
FormulaC20 H24 N6 O
Name1-[(1-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
ChEMBLCHEMBL3622929
DrugBank
ZINCZINC000263620854
PDB chain4xg6 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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PDB4xg6 Crystal structures of spleen tyrosine kinase in complex with novel inhibitors: structural insights for design of anticancer drugs
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L377 V385 A400 M448 A451 G454 R498 L501 D512
Binding residue
(residue number reindexed from 1)		L15 V23 A38 M86 A89 G92 R136 L139 D150
Annotation score1
Binding affinityMOAD: ic50=9.7nM
PDBbind-CN: -logKd/Ki=8.01,IC50=9.7nM
BindingDB: IC50=7.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150
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:4xg6, PDBe:4xg6, PDBj:4xg6
PDBsum4xg6
PubMed27504936
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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