Structure of PDB 3gdf Chain B Binding Site BS01

Receptor Information

>3gdf Chain B (length=267) Species: 29918 (Cladosporium herbarum)

MPGQQATKHESLLDQLSLKGKVVVVTGASGPKGMGIEAARGCAEMGAAVA
ITYASRAQGAEENVKELEKTYGIKAKAYKCQVDSYESCEKLVKDVVADFG
QIDAFIANAGATADSGILDGSVEAWNHVVQVDLNGTFHCAKAVGHHFKER
GTGSLVITASMSGHIANFPQEQTSYNVAKAGCIHMARSLANEWRDFARVN
SISPGYIDTGLSDFVPKETQQLWHSMIPMGRDGLAKELKGAYVYFASDAS
TYTTGADLLIDGGYTTR

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 3gdf Chain B Residue 1002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3gdf Crystal structure of the NADP-dependent mannitol dehydrogenase from Cladosporium herbarum: Implications for oligomerisation and catalysis.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): E123 H127
• Binding residue (residue number reindexed from 1): E123 H127
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G33 S160 Y175 K179
• Catalytic site (residue number reindexed from 1): G33 S160 Y175 K179
• Enzyme Commision number: 1.1.1.138: mannitol 2-dehydrogenase (NADP(+)).

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity
• GO:0042803 protein homodimerization activity
• GO:0050085 mannitol 2-dehydrogenase (NADP+) activity
• GO:0050661 NADP binding
• GO:0050664 oxidoreductase activity, acting on NAD(P)H, oxygen as acceptor

Biological Process

• GO:0019594 mannitol metabolic process
• GO:0051289 protein homotetramerization

External links

• PDB: RCSB:3gdf, PDBe:3gdf, PDBj:3gdf
• PDBsum: 3gdf
• PubMed: 20420880
• UniProt: P0C0Y5|NMTDH_DAVTA NADP-dependent mannitol dehydrogenase