Structure of PDB 9cp9 Chain B Binding Site BS03

Receptor Information

>9cp9 Chain B (length=435) Species: 264198 (Cupriavidus pinatubonensis JMP134)

ISYLKKAEKTPQTETATAQKVVTEMLAEIQARGKDAVRQYAKQLDGWSGD
IVLTPDQIREQTKDVPAGVRADIDFAIRQVTDFALAQRESLKEFSVELHP
GVTAGQRVLPVNVVGCYAPAGRYAHIASAYMGVATAKAAGVKTVVACSSP
FRGQGIHPHVLYAFQAAGADVIMALGGVQAIASMAYGLFTGKPADVVVGP
GNKFVAEAKRSLYGQVGIDVFAGPSEVAVIADETADPAIVASDLVGQAEH
GHESPAWLFTTSRDLADRVMALVPELIAKLPPTARDAATAAWRDYGEVIL
CGTREEVVEISDRYASEALEVHTADLDWWLANLTCYGSLFLGEETTVAFG
DKTSGPNHVLPTKGAARYSGGLSVHKFMKTLTWQQMTREATRQIGQVTAR
ISRLEGMEAHARTADDRMAKYFPNASFEMGTPVEV

Ligand information

• Ligand ID: A1AZH
• InChI: InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/t3-/m1/s1
• InChIKey: YPFUJZAAZJXMIP-GSVOUGTGSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C(C(CS(=O)(=O)O)O)O
  ACDLabs 12.01: OCC(O)CS(=O)(=O)O
  CACTVS 3.385: OC[C@@H](O)C[S](O)(=O)=O
  OpenEye OEToolkits 2.0.7: C([C@H](CS(=O)(=O)O)O)O
  CACTVS 3.385: OC[CH](O)C[S](O)(=O)=O
• Formula: C3 H8 O5 S
• Name: (2R)-2,3-dihydroxypropane-1-sulfonic acid
• PDB chain: 9cp9 Chain B Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9cp9 Structural and kinetic insights into the stereospecific oxidation of R -2,3-dihydroxypropanesulfonate by DHPS-3-dehydrogenase from Cupriavidus pinatubonensis.
• Resolution: 2.013 Å
• Binding residue (original residue number in PDB): H126 S226 H251 E318 D352 K353 H359
• Binding residue (residue number reindexed from 1): H125 S225 H250 E317 D351 K352 H358
• Annotation score: 5

External links

• PDB: RCSB:9cp9, PDBe:9cp9, PDBj:9cp9
• PDBsum: 9cp9
• PubMed: 39263660
• UniProt: Q46N53|HPSN_CUPPJ Sulfopropanediol 3-dehydrogenase (Gene Name=hpsN)