Structure of PDB 4nq3 Chain A Binding Site BS01

Receptor Information
>4nq3 Chain A (length=351) Species: 438753 (Azorhizobium caulinodans ORS 571) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPIAKVHRIATASPDDVSGLAAAIATGAIAPAGILAIFGKTEGNGCVNDF
SRGFAVQSLQMLLRGHMGAAADEVCLVMSGGTEGGMSPHFLVFERAEGNA
PALAIGRAHTPDLPFEALGRMGQVRMVAQAVRRAMAAAGITDPEDVHFVQ
VKCPLLTAMRVKEAEARGATTATSDTLKSMGLSRGASALGIALALGEVAE
DALSDAVICADYGLWSARASCSSGIELLGHEIVVLGMSEGWSGPLAIAHG
VMADAIDVTPVKAALSALGAEAGEATIVLAKAEPSRSGRIRGKRHTMLDD
SDISPTRHARAFVAGALAGVVGHTEIYVSGGGEHQGPDGGGPVAVIAART
M
Ligand information
Ligand IDBR8
InChIInChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
InChIKeyHNYOPLTXPVRDBG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1NC(=O)NC(=O)C1
OpenEye OEToolkits 1.9.2C1C(=O)NC(=O)NC1=O
CACTVS 3.385O=C1CC(=O)NC(=O)N1
FormulaC4 H4 N2 O3
NameBARBITURIC ACID
ChEMBLCHEMBL574699
DrugBank
ZINCZINC000005187769
PDB chain4nq3 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nq3 Cyanuric acid hydrolase from Azorhizobium caulinodans ORS 571: crystal structure and insights into a new class of Ser-Lys dyad proteins.
Resolution2.702 Å
Binding residue
(original residue number in PDB)		G45 R52 S79 G80 R188 S226 S227 R314 S333 G334
Binding residue
(residue number reindexed from 1)		G45 R52 S79 G80 R184 S222 S223 R310 S329 G330
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.15: cyanuric acid amidohydrolase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016812 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
GO:0018753 cyanuric acid amidohydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0019381 atrazine catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4nq3, PDBe:4nq3, PDBj:4nq3
PDBsum4nq3
PubMed24915109
UniProtA8IKD2|CAH_AZOC5 Cyanuric acid amidohydrolase (Gene Name=AZC_3892)

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