Structure of PDB 5rap Chain A Binding Site BS01

Receptor Information
>5rap 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 IDS64
InChIInChI=1S/C14H17NOS/c1-16-11-4-2-10(3-5-11)14-12-7-9-17-13(12)6-8-15-14/h2-5,12-13H,6-9H2,1H3/t12-,13+/m0/s1
InChIKeyUUZJLPGKBGVKQC-QWHCGFSZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C2=NCC[C@@H]3[C@@H]2CCS3
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C2=NCCC3C2CCS3
CACTVS 3.385COc1ccc(cc1)C2=NCC[C@H]3SCC[C@H]23
CACTVS 3.385COc1ccc(cc1)C2=NCC[CH]3SCC[CH]23
FormulaC14 H17 N O S
Name(3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine
ChEMBL
DrugBank
ZINC
PDB chain5rap 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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PDB5rap PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M1379 S1381 D1395 N1398 N1400 N1401
Binding residue
(residue number reindexed from 1)		M2 S4 D18 N21 N23 N24
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:5rap, PDBe:5rap, PDBj:5rap
PDBsum5rap
PubMed
UniProtQ7LBC6|KDM3B_HUMAN Lysine-specific demethylase 3B (Gene Name=KDM3B)

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