Structure of PDB 6hm6 Chain A Binding Site BS01

Receptor Information
>6hm6 Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YLDRKLLTLEDKELGSGNFGTVKKGYYQMKVVKTVAVKILDPALKDELLA
EANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDK
NIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKAL
RADENYYKAQGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQK
PYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAA
VELRLRNYYYD
Ligand information
Ligand IDGDK
InChIInChI=1S/C18H16N2O/c1-14-7-9-15(10-8-14)18-17(6-4-12-20-18)21-13-16-5-2-3-11-19-16/h2-12H,13H2,1H3
InChIKeyGEICNUUKZLWKET-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)c2c(cccn2)OCc3ccccn3
CACTVS 3.385Cc1ccc(cc1)c2ncccc2OCc3ccccn3
FormulaC18 H16 N2 O
Name2-(4-methylphenyl)-3-(pyridin-2-ylmethoxy)pyridine
ChEMBLCHEMBL4285648
DrugBank
ZINC
PDB chain6hm6 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6hm6 Discovery of potent and selective Spleen Tyrosine Kinase inhibitors for the topical treatment of inflammatory skin disease.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L377 G378 V385 A400 M448 A451 G454 L501
Binding residue
(residue number reindexed from 1)		L14 G15 V22 A36 M79 A82 G85 L132
Annotation score1
Binding affinityMOAD: ic50=3.16uM
PDBbind-CN: -logKd/Ki=5.50,IC50=3.16uM
BindingDB: IC50=3162nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 R498 N499 D512
Catalytic site (residue number reindexed from 1) D125 R129 N130 D143
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:6hm6, PDBe:6hm6, PDBj:6hm6
PDBsum6hm6
PubMed30249354
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

[Back to BioLiP]