Structure of PDB 8hub Chain B Binding Site BS02

Receptor Information
>8hub Chain B (length=545) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFQRVTISGEEKCGVPFTDLLDAAKSVVRALFIREKYMALSLQSFCPTTR
RYLQQLAEKPLEEQHPYEHCEPSTMPGDLGLGLRMVRGVVHVYTRCSEVE
LPYPDLQEFVADVNVLMALIINGPIKSFCYRRLQYLSSKFQMHVLLNEMK
ELAAQKKVPHRDFYNIRKVDTHIHASSCMPIGESVLREIFIKTDNRVSGK
YFAHIIKEVMSDLEESKYQNAELRLSIYGRSRDEWDKLARWAVMHRVHSP
NVRWLVQVPRLFDVYRTKGQLANFQEMLENIFLPLFEATVHPASHPELHL
FLEHVDGFDSVDDESKPENHVFNLESPLPEAWVEEDNPPYAYYLYYTFAN
MAMLNHLRRQRGFHTFVLRPHCGEAGPIHHLVSAFMLAENISHGLLLRKA
PVLQYLYYLAQIGIAMSPLSNNSLFLSYHRNPLPEYLSRGLMVSLSTDDP
LQFHFTKEPLMEEYSIATQVWKLSSCDMCELARNSVLMSGFSHKVKSHWL
GPNYTKEGPEGNDIRRTNVPDIRVGYRYETLCQELALITQAVQSE
Ligand information
Ligand IDN4X
InChIInChI=1S/C18H21N3O/c1-18(2)13-20(17(19)22)15-10-6-7-11-16(15)21(18)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H2,19,22)
InChIKeyFMYXSWJEOXUWRT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CN(c2ccccc2N1Cc3ccccc3)C(=O)N)C
CACTVS 3.385CC1(C)CN(C(N)=O)c2ccccc2N1Cc3ccccc3
FormulaC18 H21 N3 O
Name3,3-dimethyl-4-(phenylmethyl)-2~{H}-quinoxaline-1-carboxamide
ChEMBLCHEMBL5280447
DrugBank
ZINC
PDB chain8hub Chain B Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		M425 L502 I505 F506 S514 F518 S542 L554 W557
Binding residue
(residue number reindexed from 1)		M179 L186 I189 F190 S198 F202 S226 L238 W241
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

View graph for
Molecular Function
View graph for
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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