Structure of PDB 5rb0 Chain A Binding Site BS02

Receptor Information
>5rb0 Chain A (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMTSHSWLCDGRLLCLHDPSNKNNWKIFRECWKQGQPVLVSGVHKKLKSE
LWKPEAFSQEFGDQDVDLVNCRNCAIISDVKVRDFWDGFEIICKRLRSED
GQPMVLKLKDWPPGEDFRDMMPTRFEDLMENLPLPEYTKRDGRLNLASRL
PSYFVRPDLGPKMYNAYGLITAEDRRVGTTNLHLDVSDAVNVMVYVGIPI
GEGAHDEEVLKTIDEGDADEVTKERIHDHKEKPGALWHIYAAKDAEKIRE
LLRKVGEEQGQENPPDHDPIHDQSWYLDQTLRKRLYEEYGVQGWAIVQFL
GDAVFIPAGAPHQVHNLYSCIKVAEDFVSPEHVKHCFRLT
Ligand information
Ligand IDGWA
InChIInChI=1S/C11H14N2O3/c1-8(14)12-9-4-3-5-10(6-9)13-11(15)7-16-2/h3-6H,7H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyZDALGCTWWSVNDR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCC(=O)Nc1cccc(NC(C)=O)c1
OpenEye OEToolkits 2.0.6CC(=O)Nc1cccc(c1)NC(=O)COC
FormulaC11 H14 N2 O3
Name~{N}-(3-acetamidophenyl)-2-methoxy-ethanamide
ChEMBL
DrugBank
ZINCZINC000000860450
PDB chain5rb0 Chain B Residue 1801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5rb0 PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
Resolution1.95 Å
Binding residue
(original residue number in PDB)		R1626 C1713
Binding residue
(residue number reindexed from 1)		R249 C336
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.11.65: [histone H3]-dimethyl-L-lysine(9) demethylase.
Gene Ontology
Molecular Function
GO:0032454 histone H3K9 demethylase activity

View graph for
Molecular Function
External links
PDB RCSB:5rb0, PDBe:5rb0, PDBj:5rb0
PDBsum5rb0
PubMed
UniProtQ7LBC6|KDM3B_HUMAN Lysine-specific demethylase 3B (Gene Name=KDM3B)

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