Structure of PDB 5rae Chain A Binding Site BS01

Receptor Information
>5rae 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 IDS5A
InChIInChI=1S/C15H14O3/c16-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(17)18/h1-2,4-9,16H,3,10H2,(H,17,18)
InChIKeyRPNLKEFLRMFPEN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CCC(=O)O)c2ccc(cc2)O
CACTVS 3.385OC(=O)CCc1ccc(cc1)c2ccc(O)cc2
FormulaC15 H14 O3
Name3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
ChEMBL
DrugBank
ZINCZINC000000339196
PDB chain5rae 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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PDB5rae PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
Resolution1.88 Å
Binding residue
(original residue number in PDB)		I1575 D1583 H1606 E1608 P1610 Y1695
Binding residue
(residue number reindexed from 1)		I198 D206 H229 E231 P233 Y318
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:5rae, PDBe:5rae, PDBj:5rae
PDBsum5rae
PubMed
UniProtQ7LBC6|KDM3B_HUMAN Lysine-specific demethylase 3B (Gene Name=KDM3B)

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