Structure of PDB 4itu Chain B Binding Site BS02

Receptor Information

>4itu Chain B (length=250) Species: 78245 (Xanthobacter autotrophicus Py2)

NRLKNEVIAITGGGAGIGLAIASAALREGAKVALIDLDQGLAERSAAMLS
TGGAVAKGFGADVTKAADITAAITSAEQTIGSLTGLVNNAGIAGFGSVHD
ADAAAWDRIMAVNVTGTFLASKAALAGMLERHKGTIVNFGSVAGLVGIPT
MAAYCAAKGAIVNLTRQMAADYSGRGVRVNAVCPGTVTSTGMGQQLLGSP
EVQARRLAKYPIGRFGTPEDIAEAVIFLLSDQAAFVTGAAFAVDGGMTAI

Ligand information

• Ligand ID: 1HS
• InChI: InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1
• InChIKey: QWNJCCLFGYAGRK-YFKPBYRVSA-N
• SMILES:
  ACDLabs 12.01: O=S(=O)(O)CCSCC(O)C
  OpenEye OEToolkits 1.7.6: CC(CSCCS(=O)(=O)O)O
  CACTVS 3.370: C[CH](O)CSCC[S](O)(=O)=O
  OpenEye OEToolkits 1.7.6: C[C@@H](CSCCS(=O)(=O)O)O
  CACTVS 3.370: C[C@H](O)CSCC[S](O)(=O)=O
• Formula: C5 H12 O4 S2
• Name: 2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid
• PDB chain: 4itu Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4itu Crystal structures of S-HPCDH reveal determinants of stereospecificity for R- and S-hydroxypropyl-coenzyme M dehydrogenases.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): S143 Y156 T188 R211 Y215
• Binding residue (residue number reindexed from 1): S141 Y154 T186 R206 Y210
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): G18 N115 S143 Y156 K160
• Catalytic site (residue number reindexed from 1): G16 N113 S141 Y154 K158
• Enzyme Commision number: 1.1.1.269: 2-(S)-hydroxypropyl-CoM dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:4itu, PDBe:4itu, PDBj:4itu
• PDBsum: 4itu
• PubMed: 23474457
• UniProt: A7IQH5|HCDS3_XANP2 2-(S)-hydroxypropyl-CoM dehydrogenase 3 (Gene Name=xecE3)