Structure of PDB 4aan Chain A Binding Site BS06

Receptor Information

>4aan Chain A (length=323) Species: 243231 (Geobacter sulfurreducens PCA)

DVMKRAQGLFKPIPAKPPVMKDNPASPSRVELGRMLFFDPRLSASHLISC
NTCHNVGLGGTDILETSIGHGWQKGPRNSPTVLNAVYNIAQFWDGRAEDL
AAQAKGPVQASVEMNNKPENLVATLKSIPGYPPLFRKAFPGQGDPVTFDN
VAKAIEVFEATLVTPDAPFDKYLKGNRKAISSTAEQGLALFLDKGCAACH
SGVNMGGTGYFPFGVREDPGPVVRPVDDTGRYKVTSTAADKYVFRSPSLR
NVAITMPYFHSGKVWKLKDAVKIMGSAQLGISITDADADKIVTFLNTLTG
AQPKVMHPVLPPNSDDTPRPVSN

Ligand information

• Ligand ID: BU3
• InChI: InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
• InChIKey: OWBTYPJTUOEWEK-QWWZWVQMSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@H]([C@@H](C)O)O
  CACTVS 3.341: C[C@@H](O)[C@@H](C)O
  ACDLabs 10.04: OC(C)C(O)C
  OpenEye OEToolkits 1.5.0: CC(C(C)O)O
  CACTVS 3.341: C[CH](O)[CH](C)O
• Formula: C4 H10 O2
• Name: (R,R)-2,3-BUTANEDIOL
• ZINC: ZINC000000901616
• PDB chain: 4aan Chain A Residue 1349

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4aan Maca is a Second Cytochrome C Peroxidase of Geobacter Sulfurreducens.
• Resolution: 1.22 Å
• Binding residue (original residue number in PDB): A221 S224
• Binding residue (residue number reindexed from 1): A198 S201
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E136
• Catalytic site (residue number reindexed from 1): E113
• Enzyme Commision number: 1.11.1.5: cytochrome-c peroxidase.

Gene Ontology

Molecular Function

• GO:0004130 cytochrome-c peroxidase activity
• GO:0004601 peroxidase activity
• GO:0009055 electron transfer activity
• GO:0016491 oxidoreductase activity
• GO:0020037 heme binding
• GO:0046872 metal ion binding

Biological Process

• GO:0098869 cellular oxidant detoxification

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:4aan, PDBe:4aan, PDBj:4aan
• PDBsum: 4aan
• PubMed: 22417533
• UniProt: Q74FY6