Structure of PDB 7e3u Chain A Binding Site BS01

Receptor Information
>7e3u Chain A (length=478) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLLIRGATVVTHEESYRADVLCANGLIQAIGENLETPSGCDVLDGGGQYL
MPGGIDPHTHMQLPFMGTVASEDFFSGTAAGLAGGTTSIIDFVIPNPRQS
LLEAFHTWRGWAQKSAADYGFHVAITWWSDEVAREMGELVAQHGVNSFKH
FMAYKNAIMAADDTLVASFERCLELGAVPTVHAENGELVFHLQQKLLAQG
LTGPEAHPLSRPPQVEGEAASRAIRIAETLGTPLYLVHISSREALDEIAY
ARAKGQPVYGEVLAGHLLLDDSVYRHPDWATAAGYVMSPPFRPVEHQEAL
WRGLQSGNLHTTATDHCCFCAEQKAMGRDDFSKIPNGTAGIEDRMALLWD
AGVNSGRLSMHEFVALTSTNTAKIFNLFPRKGAIRVGADADLVLWDPQGS
RTLSAATHHQRVDFNIFEGRTVRGIPSHTISQGKLLWAAGDLRAEPGAGR
YVERPAYPSVYEVLGRRAERQRPVAVER
Ligand information
Ligand IDWBU
InChIInChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)
InChIKeyBISHACNKZIBDFM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=C(C(=O)NC(=O)N1)N
CACTVS 3.341NC1=CNC(=O)NC1=O
ACDLabs 10.04O=C1C(N)=CNC(=O)N1
FormulaC4 H5 N3 O2
Name5-AMINO-1H-PYRIMIDINE-2,4-DIONE
ChEMBLCHEMBL1236704
DrugBankDB03792
ZINCZINC000001236370
PDB chain7e3u Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7e3u Molecular Insights into How the Dimetal Center in Dihydropyrimidinase Can Bind the Thymine Antagonist 5-Aminouracil: A Different Binding Mode from the Anticancer Drug 5-Fluorouracil.
Resolution2.159 Å
Binding residue
(original residue number in PDB)		H61 Y155 M288 S289 D316 C318 N337
Binding residue
(residue number reindexed from 1)		H60 Y154 M287 S288 D315 C317 N336
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.2: dihydropyrimidinase.
Gene Ontology
Molecular Function
GO:0004157 dihydropyrimidinase activity
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0016812 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
GO:0046872 metal ion binding
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:7e3u, PDBe:7e3u, PDBj:7e3u
PDBsum7e3u
PubMed35198016
UniProtQ9I676|HYDA_PSEAE D-hydantoinase/dihydropyrimidinase (Gene Name=dht)

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