Structure of PDB 5a3w Chain A Binding Site BS01

Receptor Information

>5a3w Chain A (length=455) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPP
FACDVDKLHFTPRIQRLNELEAQTRVKARDYTLRTFGEMADAFKSDYFNM
PVHMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDIKLS
PEEEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCW
HIEDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPDL
LHQLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAE
AVNFCTVDWLPLGRQCVEHYRLLHRYCVFSHDEMICKMASKADVLDVVVA
STVQKDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKTT
CFMSAISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNAL
KLRAE

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

5a3w Chain A Residue 1754 [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	5a3w Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	C692 C695 C715 H718
Binding residue (residue number reindexed from 1)	C394 C397 C417 H420
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	G481 Y488 H499 E501 H587 A599
Catalytic site (residue number reindexed from 1)	G183 Y190 H201 E203 H289 A301
Enzyme Commision number	1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.

External links

PDB	RCSB:5a3w, PDBe:5a3w, PDBj:5a3w
PDBsum	5a3w
PubMed	27214403
UniProt	Q9UGL1\|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

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