Structure of PDB 2buu Chain B Binding Site BS01

Receptor Information

>2buu Chain B (length=238) Species: 62977 (Acinetobacter baylyi ADP1)

IIWGAYAQRNTEDHPPAYAPGYKTSVLRSPKNALISIAETLSEVTAPHFS
ADKFGPKDNDLILNYAKDGLPIGERVIVHGYVRDQFGRPVKNALVEVWQA
NASGRYRHPNDQYIGAMDPNFGGCGRMLTDDNGYYVFRTIKPGPYPWRNR
INEWSPAHIHFSLIADGWAQRLISQFYFEGDTLIDSCPILKTIPSEQQRR
ALIALEDKSNFIEADSRCYRFDITLRGRRATYFENDLT

Ligand information

• Ligand ID: FE
• InChI: InChI=1S/Fe/q+3
• InChIKey: VTLYFUHAOXGGBS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: [Fe+3]
• Formula: Fe
• Name: FE (III) ION
• DrugBank: DB13949
• PDB chain: 2buu Chain B Residue 1541

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2buu Crystallographic Studies of Intradiol Dioxygenases.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): Y408 H460 H462
• Binding residue (residue number reindexed from 1): Y106 H158 H160
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y408 Y447 S457 H460 H462
• Catalytic site (residue number reindexed from 1): Y106 Y145 S155 H158 H160
• Enzyme Commision number: 1.13.11.3: protocatechuate 3,4-dioxygenase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0005506 iron ion binding
• GO:0005515 protein binding
• GO:0008199 ferric iron binding
• GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
• GO:0018578 protocatechuate 3,4-dioxygenase activity
• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity

Biological Process

• GO:0009056 catabolic process
• GO:0019619 3,4-dihydroxybenzoate catabolic process
• GO:0042952 beta-ketoadipate pathway

External links

• PDB: RCSB:2buu, PDBe:2buu, PDBj:2buu
• PDBsum: 2buu
• UniProt: P20372|PCXB_ACIAD Protocatechuate 3,4-dioxygenase beta chain (Gene Name=pcaH)