Structure of PDB 4xg8 Chain C Binding Site BS01

Receptor Information
>4xg8 Chain C (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YLDRKLLTLEDKELGSGGTVKKGYYQMKKVVKTVAVKILKPALKDELLAE
ANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKN
IIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALR
ADENYYKAQPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRG
MKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELR
LRNY
Ligand information
Ligand IDX8G
InChIInChI=1S/C20H21ClN8O/c1-12-13(8-28-10-15(30)11-28)9-29(25-12)18-5-6-22-20(24-18)23-14-3-4-17-16(7-14)19(21)26-27(17)2/h3-7,9,15,30H,8,10-11H2,1-2H3,(H,22,23,24)
InChIKeyUCXIKENKSBLXSM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(nn4C)Cl)CN5CC(C5)O
CACTVS 3.385Cn1nc(Cl)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
ACDLabs 12.01Clc5nn(c1c5cc(cc1)Nc2nccc(n2)n3nc(c(c3)CN4CC(O)C4)C)C
FormulaC20 H21 Cl N8 O
Name1-[(1-{2-[(3-chloro-1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
ChEMBLCHEMBL3622961
DrugBank
ZINCZINC000169709014
PDB chain4xg8 Chain C Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xg8 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 G378 V385 A400 M448 M450 A451 G454 P455 R498 L501 D512
Binding residue
(residue number reindexed from 1)		L14 G15 V20 A35 M78 M80 A81 G84 P85 R128 L131 D142
Annotation score1
Binding affinityMOAD: ic50=1.9nM
BindingDB: IC50=11.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) N499 D512
Catalytic site (residue number reindexed from 1) N129 D142
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
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Biological Process
External links
PDB RCSB:4xg8, PDBe:4xg8, PDBj:4xg8
PDBsum4xg8
PubMed27504936
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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