Structure of PDB 1t0s Chain B Binding Site BS01

Receptor Information

>1t0s Chain B (length=323) Species: 316 (Stutzerimonas stutzeri)

ALKPLKTWSHLAGNRRRPSEYEVVSTNLHYFTDNPERPWELDSNLPMQTW
YKKYCFDSPLKHDDWNAFRDPDQLVYRTYNLLQDGQESYVQGLFDQLNDR
GHDQMLTREWVETLARFYTPARYLFHALQMGSVYIHQIAPASTITNCATY
ETADHLRWLTHTAYRTRELANCYPDVGFGKRERDVWENDPAWQGFRELIE
KALIAWDWGEAFTAINLVTKPAVEEALLQQLGSLAQSEGDTLLGLLAQAQ
KRDAERHRRWSSALVKMALEKEGNREVLQKWVAKWEPLADKAIEAYCSAL
PDGENAIVEAKSASRYVRQMMGL

Ligand information

• Ligand ID: BML
• InChI: InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
• InChIKey: GZFGOTFRPZRKDS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: Brc1ccc(O)cc1
  OpenEye OEToolkits 1.5.0: c1cc(ccc1O)Br
  CACTVS 3.341: Oc1ccc(Br)cc1
• Formula: C6 H5 Br O
• Name: 4-BROMOPHENOL
• ChEMBL: CHEMBL57284
• ZINC: ZINC000000404316
• PDB chain: 1t0s Chain B Residue 331

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1t0s Crystal Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase from Pseudomonas stutzeri OX1: INSIGHT INTO THE SUBSTRATE SPECIFICITY, SUBSTRATE CHANNELING, AND ACTIVE SITE TUNING OF MULTICOMPONENT MONOOXYGENASES.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): E94 Q98 F101 H168 Y171
• Binding residue (residue number reindexed from 1): E87 Q91 F94 H161 Y164
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004497 monooxygenase activity
• GO:0016491 oxidoreductase activity
• GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen

External links

• PDB: RCSB:1t0s, PDBe:1t0s, PDBj:1t0s
• PDBsum: 1t0s
• PubMed: 15096510
• UniProt: O87802