Structure of PDB 5ray Chain A Binding Site BS01

Receptor Information
>5ray 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 IDS9M
InChIInChI=1S/C9H10F2N2O/c10-5-3-6(8-1-2-12-13-8)9(14)7(11)4-5/h3-4,8,12-14H,1-2H2
InChIKeyOZEHKQMLTPTKCZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1c(F)cc(F)cc1[C@H]2CCNN2
ACDLabs 12.01C2(c1c(O)c(cc(c1)F)F)NNCC2
OpenEye OEToolkits 2.0.7c1c(cc(c(c1[C@H]2CCNN2)O)F)F
CACTVS 3.385Oc1c(F)cc(F)cc1[CH]2CCNN2
OpenEye OEToolkits 2.0.7c1c(cc(c(c1C2CCNN2)O)F)F
FormulaC9 H10 F2 N2 O
Name2,4-difluoro-6-[(3S)-pyrazolidin-3-yl]phenol
ChEMBL
DrugBank
ZINC
PDB chain5ray Chain A 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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PDB5ray PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
Resolution1.63 Å
Binding residue
(original residue number in PDB)		M1379 S1381 D1395 N1398
Binding residue
(residue number reindexed from 1)		M2 S4 D18 N21
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:5ray, PDBe:5ray, PDBj:5ray
PDBsum5ray
PubMed
UniProtQ7LBC6|KDM3B_HUMAN Lysine-specific demethylase 3B (Gene Name=KDM3B)

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