Structure of PDB 5rb2 Chain A Binding Site BS01

Receptor Information
>5rb2 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 IDS9P
InChIInChI=1S/C8H7NO2/c1-5-9-7-3-2-6(10)4-8(7)11-5/h2-4,10H,1H3
InChIKeyRZKJWYDRDBVDJJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1oc2cc(O)ccc2n1
OpenEye OEToolkits 2.0.6Cc1nc2ccc(cc2o1)O
FormulaC8 H7 N O2
Name2-methyl-1,3-benzoxazol-6-ol
ChEMBL
DrugBank
ZINCZINC000000039661
PDB chain5rb2 Chain A Residue 1801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5rb2 PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
Resolution1.52 Å
Binding residue
(original residue number in PDB)		I1575 D1583 H1606 K1607 E1608
Binding residue
(residue number reindexed from 1)		I198 D206 H229 K230 E231
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:5rb2, PDBe:5rb2, PDBj:5rb2
PDBsum5rb2
PubMed
UniProtQ7LBC6|KDM3B_HUMAN Lysine-specific demethylase 3B (Gene Name=KDM3B)

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