Structure of PDB 2xsh Chain E Binding Site BS01

Receptor Information
>2xsh 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
FPTCSFLPAMNNIRIWHPRGPNEIEVWAFTLVDADAPAEIKEEYRRHNIR
NFSAGGVFEQDDGENWVEIQKGLRGYKAKSQPLNAQMGLGRSQTGHPDFP
GNVGYVYAEEAARGMYHHWMRMMSEPSWATLKP
Ligand information
Ligand IDDC5
InChIInChI=1S/C12H8Cl2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H
InChIKeyIYZWUWBAFUBNCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Clc1cccc(Cl)c1c2ccccc2
OpenEye OEToolkits 1.6.1c1ccc(cc1)c2c(cccc2Cl)Cl
ACDLabs 10.04Clc2cccc(Cl)c2c1ccccc1
FormulaC12 H8 Cl2
Name2,6-DICHLOROBIPHENYL
ChEMBLCHEMBL1232135
DrugBank
ZINCZINC000002010357
PDB chain2xsh Chain E Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xsh Structural Insight Into the Expanded Pcb-Degrading Abilities of a Biphenyl Dioxygenase Obtained by Directed Evolution.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		F227 M231 H233 A234 H239 Q322 H323 L333 M336 F384
Binding residue
(residue number reindexed from 1)		F201 M205 H207 A208 H213 Q296 H297 L307 M310 F358
Annotation score2
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xsh, PDBe:2xsh, PDBj:2xsh
PDBsum2xsh
PubMed21073881
UniProtP37333|BPHA_PARXL Biphenyl dioxygenase subunit alpha (Gene Name=bphA)

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