Structure of PDB 2xr8 Chain E Binding Site BS02

Receptor Information
>2xr8 Chain E (length=433) Species: 266265 (Paraburkholderia xenovorans LB400) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NWTPEAIRGLVDQEKGLLDPRIYADQSLYELELERVFGRSWLLLGHESHV
PETGDFLATYMGEDPVVMVRQKDKSIKVFLNQCRHRGMRICRSDAGNAKA
FTCSYHGWAYDIAGKLVNVPFEKEAFFDKAEWGPLQARVATYKGLVFANW
DVQAPDLETYLGDARPYMDVMLDRTPAGTVAIGGMQKWVIPCNWKFAAEQ
FCSDMYHAGTTTHLSGILAGIPPEMDLSQAQIPTKGNQFRAAWGGHGSGW
YVDEPGSLLAVMGPKVTQYWTEGPAAELAEQRLGHTGMPVRRMVGQHMTI
FPTCSFLPTFNNIRIWHPRGPNEIEVWAFTLVDADAPAEIKEEYRRHNIR
NFSAGGVFEQDDGENWVEIQKGLRGYKAKSQPLNAQMGLGRSQTGHPDFP
GNVGYVYAEEAARGMYHHWMRMMSEPSWATLKP
Ligand information
Ligand IDFE2
InChIInChI=1S/Fe/q+2
InChIKeyCWYNVVGOOAEACU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Fe+2]
CACTVS 3.341[Fe++]
FormulaFe
NameFE (II) ION
ChEMBL
DrugBankDB14510
ZINC
PDB chain2xr8 Chain E Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xr8 Structural Insight Into the Expanded Pcb-Degrading Abilities of a Biphenyl Dioxygenase Obtained by Directed Evolution.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		Q226 H233 H239 D388
Binding residue
(residue number reindexed from 1)		Q200 H207 H213 D362
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2xr8, PDBe:2xr8, PDBj:2xr8
PDBsum2xr8
PubMed21073881
UniProtP37333|BPHA_PARXL Biphenyl dioxygenase subunit alpha (Gene Name=bphA)

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