Structure of PDB 2xr8 Chain M Binding Site BS02

Receptor Information

>2xr8 Chain M (length=433) Species: 266265 (Paraburkholderia xenovorans LB400)

NWTPEAIRGLVDQEKGLLDPRIYADQSLYELELERVFGRSWLLLGHESHV
PETGDFLATYMGEDPVVMVRQKDKSIKVFLNQCRHRGMRICRSDAGNAKA
FTCSYHGWAYDIAGKLVNVPFEKEAFFDKAEWGPLQARVATYKGLVFANW
DVQAPDLETYLGDARPYMDVMLDRTPAGTVAIGGMQKWVIPCNWKFAAEQ
FCSDMYHAGTTTHLSGILAGIPPEMDLSQAQIPTKGNQFRAAWGGHGSGW
YVDEPGSLLAVMGPKVTQYWTEGPAAELAEQRLGHTGMPVRRMVGQHMTI
FPTCSFLPTFNNIRIWHPRGPNEIEVWAFTLVDADAPAEIKEEYRRHNIR
NFSAGGVFEQDDGENWVEIQKGLRGYKAKSQPLNAQMGLGRSQTGHPDFP
GNVGYVYAEEAARGMYHHWMRMMSEPSWATLKP

Ligand information

• Ligand ID: FE2
• InChI: InChI=1S/Fe/q+2
• InChIKey: CWYNVVGOOAEACU-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Fe+2]
  CACTVS 3.341: [Fe++]
• Formula: Fe
• Name: FE (II) ION
• DrugBank: DB14510
• PDB chain: 2xr8 Chain M Residue 901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2xr8 Structural Insight Into the Expanded Pcb-Degrading Abilities of a Biphenyl Dioxygenase Obtained by Directed Evolution.
• Resolution: 2.49 Å
• Binding residue (original residue number in PDB): H233 H239 D388
• Binding residue (residue number reindexed from 1): H207 H213 D362
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H123 D230 H233 H239 D388
• Catalytic site (residue number reindexed from 1): H106 D204 H207 H213 D362
• Enzyme Commision number: 1.14.12.18: biphenyl 2,3-dioxygenase.

Gene Ontology

Molecular Function

• GO:0005506 iron ion binding
• GO:0018687 biphenyl 2,3-dioxygenase activity
• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity
• GO:0051537 2 iron, 2 sulfur cluster binding

Biological Process

• GO:0009056 catabolic process
• GO:0044237 cellular metabolic process

External links

• PDB: RCSB:2xr8, PDBe:2xr8, PDBj:2xr8
• PDBsum: 2xr8
• PubMed: 21073881
• UniProt: P37333|BPHA_PARXL Biphenyl dioxygenase subunit alpha (Gene Name=bphA)