Structure of PDB 6xew Chain A Binding Site BS03

Receptor Information

>6xew Chain A (length=251) Species: 615 (Serratia marcescens)

GRFDNKVVVITGAGNGMGEAAARRFSAEGAIVVLADWAKEAVDKVAASLP
KGRAMAVHIDVSDHVAVEKMMNEVAEKLGRIDVLLNNAGVHVAGSVLETS
IDDWRRIAGVDIDGVVFCSKFALPHLLKTKGCIVNTASVSGLGGDWGAAY
YCAAKGAVVNLTRAMALDHGGDGVRINSVCPSLVKTNMTNGWPQEIRDKF
NERIALGRAAEPEEVAAVMAFLASDDASFINGANIPVDGGATASDGQPKI
V

Ligand information

• Ligand ID: HBR
• InChI: InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1
• InChIKey: ROWKJAVDOGWPAT-GSVOUGTGSA-N
• SMILES:
  CACTVS 3.352: C[C@@H](O)C(C)=O
  CACTVS 3.352: C[CH](O)C(C)=O
  OpenEye OEToolkits 1.7.0: C[C@H](C(=O)C)O
  ACDLabs 11.02: O=C(C)C(O)C
  OpenEye OEToolkits 1.7.0: CC(C(=O)C)O
• Formula: C4 H8 O2
• Name: R,3-HYDROXYBUTAN-2-ONE
• DrugBank: DB04364
• ZINC: ZINC000000895240
• PDB chain: 6xew Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6xew Phylogenetics-based identification and characterization of a superior 2,3-butanediol dehydrogenase for Zymomonas mobilis expression.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): S138 S140 Y151
• Binding residue (residue number reindexed from 1): S138 S140 Y151
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): G16 S138 Y151
• Catalytic site (residue number reindexed from 1): G16 S138 Y151
• Enzyme Commision number: 1.1.1.-

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:6xew, PDBe:6xew, PDBj:6xew
• PDBsum: 6xew
• PubMed: 33292448
• UniProt: H9XP47|MBDH_SERMA Meso-2,3-butanediol dehydrogenase (Gene Name=budC)