Structure of PDB 5rb5 Chain B Binding Site BS01

Receptor Information
>5rb5 Chain B (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTSHSWLCDGRLLCLHDPSNKNNWKIFRECWKQGQPVLVSGVHKKLKSEL
WKPEAFSQEFGDQDVDLVNCRNCAIISDVKVRDFWDGFEIICKRLRSEDG
QPMVLKLKDWPPGEDFRDMMPTRFEDLMENLPLPEYTKRDGRLNLASRLP
SYFVRPDLGPKMYNAYGLITAEDRRVGTTNLHLDVSDAVNVMVYVGIPIA
HDEEVLKTIDEGDADEVTKERIHDHKEKPGALWHIYAAKDAEKIRELLRK
VGEEQGQENPPDHDPIHDQSWYLDQTLRKRLYEEYGVQGWAIVQFLGDAV
FIPAGAPHQVHNLYSCIKVAEDFVSPEHVKHCFRLTQEFRHLSN
Ligand information
Ligand IDS9S
InChIInChI=1S/C9H12FNO2S/c1-14(12,13)11-7-6-8-2-4-9(10)5-3-8/h2-5,11H,6-7H2,1H3
InChIKeyJZUQJFQXYYHUJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)NCCc1ccc(F)cc1
OpenEye OEToolkits 2.0.6CS(=O)(=O)NCCc1ccc(cc1)F
FormulaC9 H12 F N O2 S
Name~{N}-[2-(4-fluorophenyl)ethyl]methanesulfonamide
ChEMBL
DrugBank
ZINCZINC000001457001
PDB chain5rb5 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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PDB5rb5 PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
Resolution1.51 Å
Binding residue
(original residue number in PDB)		C1386 D1387 W1671
Binding residue
(residue number reindexed from 1)		C8 D9 W290
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:5rb5, PDBe:5rb5, PDBj:5rb5
PDBsum5rb5
PubMed
UniProtQ7LBC6|KDM3B_HUMAN Lysine-specific demethylase 3B (Gene Name=KDM3B)

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