Structure of PDB 5ui9 Chain B Binding Site BS02

Receptor Information

>5ui9 Chain B (length=342) Species: 311403 (Rhizobium rhizogenes K84)

TELKGALIGCGFFAVNQMHAWKDVKGAGIAAICDRDPKRLKLVGDQFGIE
RRYGDAAALFADGGFDFVDIATTVQSHRALVEMAAAHKVPAICQKPFAKS
LSDAKAMVRTCENADIPLMVHENFRWQTPIQAVKAVLESGAIGEPFWGRF
SFRSGFDVFSGQPYLAEGERFIIEDLGIHTLDIARFILGDVATLTARTKR
VNPKIKGEDVATILLDHQNGATSIVDVSYATKLGTEPFPETLIDIDGTQG
TIRLSQGYRLEVTGPNGMTISDASPQLLSWASRPWHNIQESVLAIQQHWT
DRLSSGGETSTSGADNLKTFALVEAAYESAANGRTVDIGAML

Ligand information

• Ligand ID: 8A1
• InChI: InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/t4-/m0/s1
• InChIKey: DGADNPLBVRLJGD-BYPYZUCNSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: C[C@](CO)(C(=O)O)O
  CACTVS 3.385: C[C](O)(CO)C(O)=O
  CACTVS 3.385: C[C@](O)(CO)C(O)=O
  OpenEye OEToolkits 2.0.6: CC(CO)(C(=O)O)O
  ACDLabs 12.01: O=C(C(C)(CO)O)O
• Formula: C4 H8 O4
• Name: (2S)-2,3-dihydroxy-2-methylpropanoic acid
• ZINC: ZINC000012496001
• PDB chain: 5ui9 Chain B Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ui9 Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, 2 -hydroxy-2-hydroxymethyl propanoic acid and Magnesium
• Resolution: 1.92 Å
• Binding residue (original residue number in PDB): K98 Q165 D178 H182 Y232
• Binding residue (residue number reindexed from 1): K95 Q162 D175 H179 Y229
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.1.1.420: D-apiose dehydrogenase.

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:5ui9, PDBe:5ui9, PDBj:5ui9
• PDBsum: 5ui9
• UniProt: B9JK80|APSD_RHIR8 D-apiose dehydrogenase (Gene Name=apsD)