Structure of PDB 5rac Chain B Binding Site BS01

Receptor Information

>5rac 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

O3M

InChI

InChI=1S/C16H17NO/c18-16-7-5-13(6-8-16)11-17-10-9-14-3-1-2-4-15(14)12-17/h1-8,18H,9-12H2

InChIKey

INQGOEXXFRCTEG-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Oc1ccc(CN2CCc3ccccc3C2)cc1
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)CCN(C2)Cc3ccc(cc3)O
ACDLabs 12.01	C(N1CCc2c(C1)cccc2)c3ccc(cc3)O

Formula

C16 H17 N O

Name

4-[(3,4-dihydroisoquinolin-2(1H)-yl)methyl]phenol

PDB chain

5rac 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	5rac PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
Resolution	1.73 Å
Binding residue (original residue number in PDB)	H1394 R1602 E1608
Binding residue (residue number reindexed from 1)	H16 R221 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:5rac, PDBe:5rac, PDBj:5rac
PDBsum	5rac
PubMed
UniProt	Q7LBC6\|KDM3B_HUMAN Lysine-specific demethylase 3B (Gene Name=KDM3B)

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