Structure of PDB 3erp Chain A Binding Site BS01

Receptor Information

>3erp Chain A (length=312) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2)

IYQPDENRYHTMEYRRCGRSGVKLPAISLGLWHNFGDTTRVENSRALLQR
AFDLGITHFDLANNYGPPPGSAECNFGRILQEDFLPWRDELIISTKAGYT
MWDGPYGDWGSRKYLIASLDQSLKRMGLEYVDIFYHHRPDPETPLKETMK
ALDHLVRHGKALYVGISNYPADLARQAIDILEDLGTPCLIHQPKYSLFER
WVEDGLLALLQEKGVGSIAFSPLAGGQLTDRYLNITADKLEKVRRLNELA
ARRGQKLSQMALAWVLRNDNVTSVLIGASKPSQIEDAVGMLANRRFSAAE
CAEIDAILEGRF

Ligand information

• Ligand ID: CAC
• InChI: InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1
• InChIKey: OGGXGZAMXPVRFZ-UHFFFAOYSA-M
• SMILES:
  OpenEye OEToolkits 1.7.0: C[As](=O)(C)[O-]
  CACTVS 3.370: C[As](C)([O-])=O
  ACDLabs 12.01: [O-][As](=O)(C)C
• Formula: C2 H6 As O2
• Name: CACODYLATE ION;
  dimethylarsinate
• PDB chain: 3erp Chain A Residue 337

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3erp Structural and biochemical studies of novel aldo-keto reductases for the biocatalytic conversion of 3-hydroxybutanal to 1,3-butanediol.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): W33 Y66 H138 F221
• Binding residue (residue number reindexed from 1): W32 Y65 H137 F220
• Annotation score: 3

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0051596 methylglyoxal catabolic process

External links

• PDB: RCSB:3erp, PDBe:3erp, PDBj:3erp
• PDBsum: 3erp
• PubMed: 28130301
• UniProt: Q8ZNA1