Structure of PDB 5aew Chain O Binding Site BS03

Receptor Information
>5aew Chain O (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
FPTCSFLPGINTIRTWHPRGPNEIEVWAFTLVDADAPAEIKEEYRRHNIR
NFSAGGVFEQDDGENWVEIQKGLRGYKAKSQPLNAQMGLGRSQTGHPDFP
GNVGYVYAEEAARGMYHHWMRMMSEPSWATLKP
Ligand information
Ligand IDBNL
InChIInChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
InChIKeyZUOUZKKEUPVFJK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02c1cc(ccc1)c2ccccc2
CACTVS 3.352
OpenEye OEToolkits 1.7.0		c1ccc(cc1)c2ccccc2
FormulaC12 H10
NameBIPHENYL
ChEMBLCHEMBL14092
DrugBank
ZINCZINC000000968250
PDB chain5aew Chain O Residue 462 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5aew Structural Basis of the Enhanced Pollutant-Degrading Capabilities of an Engineered Biphenyl Dioxygenase.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		M231 H233 H323 L333
Binding residue
(residue number reindexed from 1)		M205 H207 H297 L307
Annotation score5
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:5aew, PDBe:5aew, PDBj:5aew
PDBsum5aew
PubMed26953337
UniProtP37333|BPHA_PARXL Biphenyl dioxygenase subunit alpha (Gene Name=bphA)

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