Structure of PDB 4xg9 Chain B Binding Site BS01

Receptor Information
>4xg9 Chain B (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKDPALKDE
LLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHV
KDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLS
KALRADENYYKAQTHPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYG
QKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGF
AAVELRLRNYYYDVV
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 B 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 A451 G454 P455 N499 L501 D512
Binding residue
(residue number reindexed from 1)		L15 V23 A38 A85 G88 P89 N133 L135 D146
Annotation score1
Binding affinityBindingDB: IC50=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512
Catalytic site (residue number reindexed from 1) D128 A130 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

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Molecular Function
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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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