Structure of PDB 8xe2 Chain B Binding Site BS03

Receptor Information
>8xe2 Chain B (length=239) Species: 272140 (Lycoris longituba) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPGSQDDYALIHKNILHSEDLLKYILETSVYPREHEQLKGLREVTEKHEW
SMALVAADEGLFLSMLLKLMNAKRTIEIGVYTGYSLLTTALALPEDGKIT
AIDVNKSYFEIGLPFIQKAGVEHKINFIESEALPVLDQMLQEMKEEDLYD
FAFVDADKPNYANYHERLVKLVRVGGAIVYDNTLWFGTVAFPEYPGLHPE
EEECRVSFRNLNKLLAADPRVEISQVSIGAGLTICRRLY
Ligand information
Ligand IDH6N
InChIInChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
InChIKeyIBGBGRVKPALMCQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1C=O)O)O
CACTVS 3.385Oc1ccc(C=O)cc1O
FormulaC7 H6 O3
NameProtocatechuic aldehyde
ChEMBLCHEMBL222021
DrugBankDB11268
ZINCZINC000000013245
PDB chain8xe2 Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8xe2 Structure-Based Catalytic Mechanism of Amaryllidaceae O-Methyltransferases
Resolution2.43 Å
Binding residue
(original residue number in PDB)		G-2 K13 A53 D155 K158 N182
Binding residue
(residue number reindexed from 1)		G1 K13 A53 D155 K158 N182
Annotation score1
External links