Structure of PDB 4xg7 Chain A Binding Site BS01

Receptor Information
>4xg7 Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YLDRKLLTLEDKELGTVKKGYYQMKKVVKTVAVKILKNEAPALKDELLAE
ANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKN
IIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALR
ADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQ
KPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFA
AVELRLRNYYYDVVNL
Ligand information
Ligand IDX7G
InChIInChI=1S/C20H22N8O/c1-13-15(9-27-11-17(29)12-27)10-28(25-13)19-5-6-21-20(24-19)23-16-3-4-18-14(7-16)8-22-26(18)2/h3-8,10,17,29H,9,11-12H2,1-2H3,(H,21,23,24)
InChIKeyFFTGDASJRVPWKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)cnn4C)CN5CC(C5)O
ACDLabs 12.01n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3)C)Nc5cc4cnn(c4cc5)C
CACTVS 3.385Cn1ncc2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
FormulaC20 H22 N8 O
Name1-[(3-methyl-1-{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
ChEMBLCHEMBL3622959
DrugBank
ZINCZINC000169709013
PDB chain4xg7 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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PDB4xg7 Crystal structures of spleen tyrosine kinase in complex with novel inhibitors: structural insights for design of anticancer drugs
Resolution1.76 Å
Binding residue
(original residue number in PDB)		L377 A400 M448 M450 A451 G454 P455 R498 L501 D512
Binding residue
(residue number reindexed from 1)		L14 A32 M78 M80 A81 G84 P85 R128 L131 D142
Annotation score1
Binding affinityMOAD: ic50=32.6nM
PDBbind-CN: -logKd/Ki=7.49,IC50=32.6nM
BindingDB: IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D124 A126 R128 N129 D142 K163
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:4xg7, PDBe:4xg7, PDBj:4xg7
PDBsum4xg7
PubMed27504936
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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