Structure of PDB 2xue Chain A Binding Site BS01

Receptor Information

>2xue Chain A (length=427) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

REKLNPPTPSIYLESKRDAFSPVLLQFCTDPRNPITVIRGLAGSLRLNLG
LFSTKTLVEASGEHTVEVRTQVQQPSDENWDLTGTRQIWPCESSRSHTTI
AKYAQYQASSFQESLHIIKFGTNIDLSDAKRWKPQLQELLKLPAFMRVTS
TGNMLSHVGHTILGMNTVQLYMKVPGSRTPGHQENNNFCSVNINIGPGDC
EWFAVHEHYWETISAFCDRHGVDYLTGSWWPILDDLYASNIPVYRFVQRP
GDLVWINAGTVHWVQATGWCNNIAWNVGPLTAYQYQLALERYEWNEVKNV
KSIVPMIHVSWNVARTVKISDPDLFKMIKFCLLQSMKHCQVQRESLVRAG
KKIAYQGRVKDEPAYYCNECDVEVFNILFVTSENNTYLVHCEGCARRRSA
GLQGVVVLEQYRTEELAQAYDAFTLAP

Ligand information

Ligand ID

InChI

InChI=1S/Zn/q+2

InChIKey

PTFCDOFLOPIGGS-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	[Zn++]
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Zn+2]

Formula

Name

ZINC ION

PDB chain

2xue Chain A Residue 2000 [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	2xue A Selective Jumonji H3K27 Demethylase Inhibitor Modulates the Proinflammatory Macrophage Response
Resolution	2.0 Å
Binding residue (original residue number in PDB)	C1575 C1578 C1602 C1605
Binding residue (residue number reindexed from 1)	C367 C370 C391 C394
Annotation score	1

Enzymatic activity

Enzyme Commision number

1.14.11.68: [histone H3]-trimethyl-L-lysine(27) demethylase.

External links

PDB	RCSB:2xue, PDBe:2xue, PDBj:2xue
PDBsum	2xue
PubMed	22842901
UniProt	O15054\|KDM6B_HUMAN Lysine-specific demethylase 6B (Gene Name=KDM6B)

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