Structure of PDB 5rb5 Chain A Binding Site BS01

Receptor Information

>5rb5 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 ID

S9S

InChI

InChI=1S/C9H12FNO2S/c1-14(12,13)11-7-6-8-2-4-9(10)5-3-8/h2-5,11H,6-7H2,1H3

InChIKey

JZUQJFQXYYHUJT-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)NCCc1ccc(F)cc1
OpenEye OEToolkits 2.0.6	CS(=O)(=O)NCCc1ccc(cc1)F

Formula

C9 H12 F N O2 S

Name

~{N}-[2-(4-fluorophenyl)ethyl]methanesulfonamide

PDB chain

5rb5 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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Structure summary

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PDB	5rb5 PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
Resolution	1.51 Å
Binding residue (original residue number in PDB)	C1386 R1389 D1594 Q1669 G1670 W1671
Binding residue (residue number reindexed from 1)	C9 R12 D217 Q292 G293 W294
Annotation score	1

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:5rb5, PDBe:5rb5, PDBj:5rb5
PDBsum	5rb5
PubMed
UniProt	Q7LBC6\|KDM3B_HUMAN Lysine-specific demethylase 3B (Gene Name=KDM3B)

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