Structure of PDB 8hub Chain A Binding Site BS01

Receptor Information

>8hub Chain A (length=388) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EFQRVTISGEEKCGVPFTDLLDAAKSVVRALFIREKYMALSLQSFCPTTR
RYLQQLAFVADVNVLMALIINGPIKSFCYRRLQYLSSKFQMHVLLNEMKE
LAAQKKVPHRDFYNIRKVDTHIHASSCMNQKHLLFAHIIKEVMSDLEESK
YQNAELRLSHSPNVRWLVQVPRLHVDGFDSVDDESKPENHVFNPPYAYYL
YYTFANMTFVLRPHCGEAGPIHHLVSAFMLAENISHGLLLRKAPVLQYLY
YLAQIGIAMSPLSNNSLFLSYHRNPLPEYLSRGLMVSLSTDDPLQFHFTK
EPLMEEYSIATQVWKLSSCDMCELARNSVLMSGFSHKVKSHWLGPNYTKE
GPEGNDIRRTNVPDIRVGYRYETLCQELALITQAVQSE

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

8hub Chain A Residue 1000 [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	8hub The discovery of 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxamides as AMPD2 inhibitors with a novel mechanism of action.
Resolution	3.25 Å
Binding residue (original residue number in PDB)	H418 H420 H687 D764
Binding residue (residue number reindexed from 1)	H121 H123 H214 D291
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.5.4.6: AMP deaminase.

Gene Ontology

	Molecular Function
GO:0003876	AMP deaminase activity
GO:0019239	deaminase activity

	Biological Process
GO:0009168	purine ribonucleoside monophosphate biosynthetic process
GO:0032264	IMP salvage

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Molecular Function

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Biological Process

External links

PDB	RCSB:8hub, PDBe:8hub, PDBj:8hub
PDBsum	8hub
PubMed	36563792
UniProt	Q01433\|AMPD2_HUMAN AMP deaminase 2 (Gene Name=AMPD2)

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