Structure of PDB 4dpk Chain B Binding Site BS01

Receptor Information

>4dpk Chain B (length=354) Species: 273063 (Sulfurisphaera tokodaii str. 7)

RTLKAAILGATGLVGIEYVRMLSNHPYIKPAYLAGKGSVGKPYGEVVRWQ
TVGQVPKEIADMEIKPTDPKLMDDVDIIFSPLPQGAAGPVEEQFAKEGFP
VISNSPDHRFDPDVPLLVPELNPHTISLIDEQRKRREWKGFIVTTPLCTA
QGAAIPLGAIFKDYKMDGAFITTIQSLSGAGYPGIPSLDVVDNILPLGDG
YDAKTIKEIFRILSEVKRNVDEPKLEDVSLAATTHRIATIHGHYEVLYVS
FKEETAAEKVKETLENFRGEPQDLKLPTAPSKPIIVMNEDTRPQVYFDRW
AGDIPGMSVVVGRLKQVNKRMIRLVSLIHNTVRGAAGGGILAAELLVEKG
YIEK

Ligand information

• Ligand ID: PO4
• InChI: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
• InChIKey: NBIIXXVUZAFLBC-UHFFFAOYSA-K
• SMILES:
  CACTVS 3.341: [O-][P]([O-])([O-])=O
  ACDLabs 10.04: [O-]P([O-])([O-])=O
  OpenEye OEToolkits 1.5.0: [O-]P(=O)([O-])[O-]
• Formula: O4 P
• Name: PHOSPHATE ION
• DrugBank: DB14523
• PDB chain: 4dpk Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dpk Structural Basis for a Bispecific NADP+ and CoA Binding Site in an Archaeal Malonyl-Coenzyme A Reductase.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): T16 G40 K41 G42 S43 I69
• Binding residue (residue number reindexed from 1): T11 G35 K36 G37 S38 I64
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.2.1.75: malonyl CoA reductase (malonate semialdehyde-forming).

Gene Ontology

Molecular Function

• GO:0003723 RNA binding
• GO:0004073 aspartate-semialdehyde dehydrogenase activity
• GO:0016491 oxidoreductase activity
• GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
• GO:0046983 protein dimerization activity
• GO:0050661 NADP binding
• GO:0051287 NAD binding

Biological Process

• GO:0008652 amino acid biosynthetic process
• GO:0009086 methionine biosynthetic process
• GO:0009088 threonine biosynthetic process

External links

• PDB: RCSB:4dpk, PDBe:4dpk, PDBj:4dpk
• PDBsum: 4dpk
• PubMed: 23325803
• UniProt: Q96YK1|MCR_SULTO Malonyl-CoA reductase (Gene Name=mcr)