Structure of PDB 8rai Chain A Binding Site BS01

Receptor Information

>8rai Chain A (length=282) Species: 760192 (Haliscomenobacter hydrossis DSM 1100)

HMIKYYNINGQQVPVENATLHVSDLSILRGYGIFDYFLAREGHPLFLDDY
LNRFYRSAAELYLEIPFDKAELRRQIYALLQANEVREAGIILVLTGGYSP
DGYTPVNPNLLIMMYDLPASAWEFSAQGIKIITHPFQRELPEVKTINYST
GIRMLKTIKERGATDLIYVDQGEWIRESARSNFFLVMPDNTIVTADEKIL
WGITRRQVIDAAREAGYAVEERRIHITELDQAREAFFTSTIKGVMAIGQI
DDRVFGDGTIGKVTQELQDLFVGKVKAYLETC

Ligand information

• Ligand ID: ZXN
• InChI: InChI=1S/C14H16N3O5P/c1-10-14(18)13(8-16-17-12-5-3-2-4-6-12)11(7-15-10)9-22-23(19,20)21/h2-8,17-18H,9H2,1H3,(H2,19,20,21)/b16-8+
• InChIKey: VZZGBIJWEDOPQL-LZYBPNLTSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/Nc2ccccc2)O
  OpenEye OEToolkits 2.0.7: Cc1c(c(c(cn1)COP(=O)(O)O)C=NNc2ccccc2)O
  CACTVS 3.385: Cc1ncc(CO[P](O)(O)=O)c(C=NNc2ccccc2)c1O
  CACTVS 3.385: Cc1ncc(CO[P](O)(O)=O)c(/C=N/Nc2ccccc2)c1O
• Formula: C14 H16 N3 O5 P
• Name: [6-methyl-5-oxidanyl-4-[(2-phenylhydrazinyl)methyl]pyridin-3-yl]methyl dihydrogen phosphate
• PDB chain: 8rai Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8rai nraveling the role of active site arginines in a non-canonical D-amino acid transaminase from Haliscomenobacter hydrossis
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): F33 R52 R137 K143 Y147 E176 A178 R179 S180 N181 L199 G201 I202 T203 T239
• Binding residue (residue number reindexed from 1): F34 R53 R138 K144 Y148 E177 A179 R180 S181 N182 L200 G202 I203 T204 T240
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0008483 transaminase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0019752 carboxylic acid metabolic process
• GO:0046394 carboxylic acid biosynthetic process

External links

• PDB: RCSB:8rai, PDBe:8rai, PDBj:8rai
• PDBsum: 8rai
• PubMed: 38649133
• UniProt: F4KWH0