Structure of PDB 5aew Chain U Binding Site BS01

Receptor Information
>5aew Chain U (length=430) Species: 266265 (Paraburkholderia xenovorans LB400) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NWTPEAIRGLVDQEKGLLDPRIYADQSLYELELERVFGRSWLLLGHESHV
PETGDFLATYMGEDPVVMVRQKDKSIKVFLNQCRHRGMRICRSDAGNAKA
FTCSYHGWAYDIAGKLVNVPFEKEFDKAEWGPLQARVATYKGLVFANWDV
QAPDLETYLGDARPYMDVMLDRTPAGTVAIGGMQKWVIPCNWKFAAEQFC
SDMYHAGTTTHLSGILAGIPPEMDLSQAQIPTKGNQFRAAWGGHGSGWYV
DEPGSLLAVMGPKVTQYWTEGPAAELAEQRLGHTGMPVRRMVGQHMTIFP
TCSFLPGINTIRTWHPRGPNEIEVWAFTLVDADAPAEIKEEYRRHNIRNF
SAGGVFEQDDGENWVEIQKGLRGYKAKSQPLNAQMGLGRSQTGHPDFPGN
VGYVYAEEAARGMYHHWMRMMSEPSWATLK
Ligand information
Ligand IDFES
InChIInChI=1S/2Fe.2S
InChIKeyNIXDOXVAJZFRNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[Fe]1S[Fe]S1
CACTVS 3.341
OpenEye OEToolkits 1.5.0		S1[Fe]S[Fe]1
FormulaFe2 S2
NameFE2/S2 (INORGANIC) CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain5aew Chain U Residue 460 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		C100 H102 R103 C120 Y122 H123 W125
Binding residue
(residue number reindexed from 1)		C83 H85 R86 C103 Y105 H106 W108
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H123 D230 H233 H239 D388
Catalytic site (residue number reindexed from 1) H106 D202 H205 H211 D360
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

View graph for
Molecular Function
View graph for
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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