Structure of PDB 5raf Chain A Binding Site BS01

Receptor Information
>5raf 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 IDS5G
InChIInChI=1S/C6H12N2OS2/c1-6(2)4(7-9)11-5(10)8(6)3/h4,7,9H,1-3H3/t4-/m1/s1
InChIKeyJXYKLMIZMNTBPT-SCSAIBSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=S)S[C@@H](NO)C1(C)C
OpenEye OEToolkits 2.0.6CC1(C(SC(=S)N1C)NO)C
OpenEye OEToolkits 2.0.6CC1([C@@H](SC(=S)N1C)NO)C
CACTVS 3.385CN1C(=S)S[CH](NO)C1(C)C
FormulaC6 H12 N2 O S2
Name(5~{R})-3,4,4-trimethyl-5-(oxidanylamino)-1,3-thiazolidine-2-thione
ChEMBL
DrugBank
ZINCZINC000000333336
PDB chain5raf 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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PDB5raf PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
Resolution1.62 Å
Binding residue
(original residue number in PDB)		H1606 E1608
Binding residue
(residue number reindexed from 1)		H229 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:5raf, PDBe:5raf, PDBj:5raf
PDBsum5raf
PubMed
UniProtQ7LBC6|KDM3B_HUMAN Lysine-specific demethylase 3B (Gene Name=KDM3B)

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