Structure of PDB 8aq0 Chain B Binding Site BS06

Receptor Information
>8aq0 Chain B (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)		D98 E132 E133 A140 M141 W219 R292 A360 G361 H386
Binding residue
(residue number reindexed from 1)		D93 E127 E128 A135 M136 W214 R287 A355 G356 H381
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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