Structure of PDB 8aq0 Chain A Binding Site BS06

Receptor Information
>8aq0 Chain A (length=410) Species: 382 (Sinorhizobium meliloti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENRRVNADRLWDSLMEMAKIGPGVAGGNNRQTLTDADGEGRRLFQSWCEE
AGLSMGVDKMGTMFLTRPGTDPDALPVHIGSHLDTQPTGGKFDGVLGVLS
GLEAVRTMNDLGIKTKHPIVVTNWTNEEGARFAPAMLASGVFAGVHTLEY
AYARKDPEGKSFGDELKRIGWLGDEEVGARKMHAYFEYHIEQGPILEAEN
KQIGVVTHCQGGWWLEFTLTGREAHTGSTPMDMRVNAGLAMARILEMVQT
VAMENQPGAVGGVGQMFFSPNSRNVLPGKVVFTVDIRSPDQAKLDGMRAR
IEAEAPKICERLGVGCSIEAVGHCDPVTFDPKLVETVRGAAEKLGYSHMN
LVSGAGHDACWAAKVAPTTMIMCPCVGGLSHNEAEDISREWAAAGADVLF
HAVLETAEIV
Ligand information
Ligand IDNV6
InChIInChI=1S/C10H12N2O4/c11-10(16)12-8(9(14)15)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5H2,(H,14,15)(H3,11,12,16)/t8-/m0/s1
InChIKeyPNLKYZVGQWCHBH-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O
OpenEye OEToolkits 3.1.0.0c1cc(ccc1C[C@@H](C(=O)O)NC(=O)N)O
CACTVS 3.385NC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
OpenEye OEToolkits 3.1.0.0c1cc(ccc1CC(C(=O)O)NC(=O)N)O
FormulaC10 H12 N2 O4
Name(2~{S})-2-(aminocarbonylamino)-3-(4-hydroxyphenyl)propanoic acid
ChEMBL
DrugBank
ZINCZINC000000409842
PDB chain8aq0 Chain B Residue 505 [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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PDB8aq0 Selecting Better Biocatalysts by Complementing Recoded Bacteria.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H230 N279
Binding residue
(residue number reindexed from 1)		H225 N274
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.87: N-carbamoyl-L-amino-acid hydrolase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016813 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amidines
GO:0046872 metal ion binding
GO:0050538 N-carbamoyl-L-amino-acid hydrolase activity
Biological Process
GO:0008652 amino acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8aq0, PDBe:8aq0, PDBj:8aq0
PDBsum8aq0
PubMed36342942
UniProtQ6DTN4|HYUC_RHIML N-carbamoyl-L-amino-acid hydrolase (Gene Name=hyuC)

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