Structure of PDB 5rb3 Chain B Binding Site BS02

Receptor Information
>5rb3 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 IDMPV
InChIInChI=1S/C8H9N3S/c1-11-8(9)5-6(10-11)7-3-2-4-12-7/h2-5H,9H2,1H3
InChIKeyNFTITKUYTQZKIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cn1c(cc(n1)c2cccs2)N
CACTVS 3.370Cn1nc(cc1N)c2sccc2
ACDLabs 12.01n1n(c(N)cc1c2sccc2)C
FormulaC8 H9 N3 S
Name1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine
ChEMBLCHEMBL1615094
DrugBank
ZINCZINC000000094695
PDB chain5rb3 Chain B Residue 1802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5rb3 PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
Resolution1.53 Å
Binding residue
(original residue number in PDB)		Y1663 E1665 G1667
Binding residue
(residue number reindexed from 1)		Y282 E284 G286
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:5rb3, PDBe:5rb3, PDBj:5rb3
PDBsum5rb3
PubMed
UniProtQ7LBC6|KDM3B_HUMAN Lysine-specific demethylase 3B (Gene Name=KDM3B)

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