Structure of PDB 5rb3 Chain B Binding Site BS01

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 ID

MPV

InChI

InChI=1S/C8H9N3S/c1-11-8(9)5-6(10-11)7-3-2-4-12-7/h2-5H,9H2,1H3

InChIKey

NFTITKUYTQZKIZ-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	Cn1c(cc(n1)c2cccs2)N
CACTVS 3.370	Cn1nc(cc1N)c2sccc2
ACDLabs 12.01	n1n(c(N)cc1c2sccc2)C

Formula

C8 H9 N3 S

Name

1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine

PDB chain

5rb3 Chain B 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	5rb3 PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
Resolution	1.53 Å
Binding residue (original residue number in PDB)	D1583 H1606 K1607 E1608
Binding residue (residue number reindexed from 1)	D202 H225 K226 E227
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:5rb3, PDBe:5rb3, PDBj:5rb3
PDBsum	5rb3
PubMed
UniProt	Q7LBC6\|KDM3B_HUMAN Lysine-specific demethylase 3B (Gene Name=KDM3B)

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