Structure of PDB 8hub Chain D Binding Site BS01

Receptor Information
>8hub Chain D (length=562) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFQRVTISGEEKCGVPFTDLLDAAKSVVRALFIREKYMALSLQSFCPTTR
RYLQQLAEKPLETRTQHPYEHCEPSTMPGDLGLGLRMVRGVVHVYTRREP
DEHCSEVELPYPDLQEFVADVNVLMALIINGPIKSFCYRRLQYLSSKFQM
HVLLNEMKELAAQKKVPHRDFYNIRKVDTHIHASSCMNQKHLLRFIKRGE
SVLREIFIKTDNRVSGKYFAHIIKEVMSDLEESKYQNAELRLSIYGRSRD
EWDKLARWAVMHRVHSPNVRWLVQVPRLFDVYRTKGQLANFQEMLENIFL
PLFEATVHPASHPELHLFLEHVDGFDSVDDESKPENHVFNLESPLPEAWV
EEDNPPYAYYLYYTFANMAMLNHLRRQRGFHTFVLRPHCGEAGPIHHLVS
AFMLAENISHGLLLRKAPVLQYLYYLAQIGIAMSPLSNNSLFLSYHRNPL
PEYLSRGLMVSLSTDDPLQFHFTKEPLMEEYSIATQVWKLSSCDMCELAR
NSVLMSGFSHKVKSHWLGPNYTKEGPEGNDIRRTNVPDIRVGYRYETLCQ
ELALITQAVQSE
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain8hub Chain D Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hub The discovery of 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxamides as AMPD2 inhibitors with a novel mechanism of action.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		H418 H420 H687 D764
Binding residue
(residue number reindexed from 1)		H180 H182 H388 D465
Annotation score1
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
PDBsum8hub
PubMed36563792
UniProtQ01433|AMPD2_HUMAN AMP deaminase 2 (Gene Name=AMPD2)

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