Structure of PDB 4xg8 Chain A Binding Site BS01

Receptor Information
>4xg8 Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRKLLTLEDKELGSGGTVKKGYYQMVVKTVAVKILDPALKDELLAEANVM
QQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIEL
VHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADEN
YYKAQTHPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMK
GSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLR
NYYYDVVN
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 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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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 A400 M448 M450 A451 P455 R498 L501 D512
Binding residue
(residue number reindexed from 1)		L12 A31 M74 M76 A77 P81 R124 L127 D138
Annotation score1
Binding affinityMOAD: ic50=1.9nM
PDBbind-CN: -logKd/Ki=8.72,IC50=1.9nM
BindingDB: IC50=11.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512
Catalytic site (residue number reindexed from 1) D120 A122 R124 N125 D138
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:4xg8, PDBe:4xg8, PDBj:4xg8
PDBsum4xg8
PubMed27504936
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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