Structure of PDB 5rab Chain A Binding Site BS01

Receptor Information
>5rab 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 IDS4Y
InChIInChI=1S/C11H13ClN2O2/c12-8-3-1-7(2-4-8)9-5-6-10(16-9)11(15)14-13/h1-4,9-10H,5-6,13H2,(H,14,15)
InChIKeyADMQSYHHBOTIMC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C2CCC(O2)C(=O)NN)Cl
CACTVS 3.385NNC(=O)[CH]1CC[CH](O1)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@H]2CC[C@H](O2)C(=O)NN)Cl
CACTVS 3.385NNC(=O)[C@@H]1CC[C@@H](O1)c2ccc(Cl)cc2
ACDLabs 12.01c1c(ccc(c1)Cl)C2CCC(C(NN)=O)O2
FormulaC11 H13 Cl N2 O2
Name(2R,5S)-5-(4-chlorophenyl)oxolane-2-carbohydrazide
ChEMBL
DrugBank
ZINC
PDB chain5rab 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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PDB5rab PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
Resolution1.52 Å
Binding residue
(original residue number in PDB)		H1606 K1609 Y1695
Binding residue
(residue number reindexed from 1)		H229 K232 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:5rab, PDBe:5rab, PDBj:5rab
PDBsum5rab
PubMed
UniProtQ7LBC6|KDM3B_HUMAN Lysine-specific demethylase 3B (Gene Name=KDM3B)

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