Structure of PDB 4xg9 Chain A Binding Site BS01

Receptor Information
>4xg9 Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKPALKDEL
LAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVK
DKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSK
ALRADENYYKAPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPY
RGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVE
LRLRNYYYD
Ligand information
Ligand IDX9G
InChIInChI=1S/C22H24ClN7O/c1-13-15(9-29-11-17(31)12-29)10-30(27-13)20-6-7-24-22(26-20)25-16-4-5-19-18(8-16)21(23)14(2)28(19)3/h4-8,10,17,31H,9,11-12H2,1-3H3,(H,24,25,26)
InChIKeyXHZDAKAAKUZJHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1c(C)c(Cl)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
ACDLabs 12.01Clc2c1cc(ccc1n(c2C)C)Nc3nccc(n3)n4nc(c(c4)CN5CC(O)C5)C
OpenEye OEToolkits 1.9.2Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(c(n4C)C)Cl)CN5CC(C5)O
FormulaC22 H24 Cl N7 O
Name1-[(1-{2-[(3-chloro-1,2-dimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
ChEMBLCHEMBL3622956
DrugBank
ZINCZINC000169709010
PDB chain4xg9 Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xg9 Crystal structures of spleen tyrosine kinase in complex with novel inhibitors: structural insights for design of anticancer drugs
Resolution2.91 Å
Binding residue
(original residue number in PDB)		L377 V385 A400 M448 M450 A451 G454 P455 R498 N499 L501 D512
Binding residue
(residue number reindexed from 1)		L15 V23 A38 M81 M83 A84 G87 P88 R131 N132 L134 D145
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.15,IC50=0.7nM
BindingDB: IC50=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512
Catalytic site (residue number reindexed from 1) D127 A129 R131 N132 D145
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:4xg9, PDBe:4xg9, PDBj:4xg9
PDBsum4xg9
PubMed27504936
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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