Structure of PDB 9cp7 Chain B Binding Site BS04

Receptor Information

>9cp7 Chain B (length=435) Species: 264198 (Cupriavidus pinatubonensis JMP134)

ISYLKKAEKTPQTETATAQKVVTEMLAEIQARGKDAVRQYAKQLDGWSGD
IVLTPDQIREQTKDVPAGVRADIDFAIRQVTDFALAQRESLKEFSVELHP
GVTAGQRVLPVNVVGCYAPAGRYAHIASAYMGVATAKAAGVKTVVACSSP
FRGQGIHPHVLYAFQAAGADVIMALGGVQAIASMAYGLFTGKPADVVVGP
GNKFVAEAKRSLYGQVGIDVFAGPSEVAVIADETADPAIVASDLVGQAEH
GHESPAWLFTTSRDLADRVMALVPELIAKLPPTARDAATAAWRDYGEVIL
CGTREEVVEISDRYASEHLEVHTADLDWWLANLTCYGSLFLGEETTVAFG
DKTSGPNHVLPTKGAARYSGGLSVHKFMKTLTWQQMTREATRQIGQVTAR
ISRLEGMEAHARTADDRMAKYFPNASFEMGTPVEV

Ligand information

• Ligand ID: OCS
• InChI: InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
• InChIKey: XVOYSCVBGLVSOL-REOHCLBHSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C([C@@H](C(=O)O)N)S(=O)(=O)O
  CACTVS 3.385: N[CH](C[S](O)(=O)=O)C(O)=O
  ACDLabs 12.01: O=S(=O)(O)CC(C(=O)O)N
  CACTVS 3.385: N[C@@H](C[S](O)(=O)=O)C(O)=O
  OpenEye OEToolkits 1.7.6: C(C(C(=O)O)N)S(=O)(=O)O
• Formula: C3 H7 N O5 S
• Name: CYSTEINESULFONIC ACID
• DrugBank: DB03661
• ZINC: ZINC000004228276
• PDB chain: 9cp7 Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9cp7 Structural and kinetic insights into the stereospecific oxidation of R -2,3-dihydroxypropanesulfonate by DHPS-3-dehydrogenase from Cupriavidus pinatubonensis.
• Resolution: 1.751 Å
• Binding residue (original residue number in PDB): H126 S226 H251 E318 H319 D352 K353 H359
• Binding residue (residue number reindexed from 1): H125 S225 H250 E317 H318 D351 K352 H358
• Annotation score: 2

External links

• PDB: RCSB:9cp7, PDBe:9cp7, PDBj:9cp7
• PDBsum: 9cp7
• PubMed: 39263660
• UniProt: Q46N53|HPSN_CUPPJ Sulfopropanediol 3-dehydrogenase (Gene Name=hpsN)