Structure of PDB 2de4 Chain A Binding Site BS01

Receptor Information
>2de4 Chain A (length=344) Species: 54064 (Rhodococcus sp. IGTS8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTLTYSNSPVPNALLTASESGFLDAAGIELDVLSGQQGTVHFTYDQPAYT
RFGGEIPPLLSEGLRAPGRTRLLGITPLLGRQGFFVRDDSPITAAADLAG
RRIGVSASAIRILRGQLGDYLELDPWRQTLVALGSWEARALLHTLEHGEL
GVDDVELVPISSPGVDVPAEQLEESATVKGADLFPDVARGQAAVLASGDV
DALYSWLPWAGELQATGARPVVDLGLDERNAYASVWTVSSGLVRQRPGLV
QRLVDAAVDAGLWARDHSDAVTSLHAANLGVSTGAVGQGFGADFQQRLVP
RLDHDALALLERTQQFLLTNNLLQEPVALDQWAAPEFLNNSLNR
Ligand information
Ligand IDBPS
InChIInChI=1S/C12H10O2S/c13-15(14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,13,14)
InChIKeyLZCLZDCSBDVAOV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccccc2S(=O)O
ACDLabs 10.04O=S(O)c2ccccc2c1ccccc1
CACTVS 3.341O[S@@](=O)c1ccccc1c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccccc2[S@](=O)O
CACTVS 3.341O[S](=O)c1ccccc1c2ccccc2
FormulaC12 H10 O2 S
Name1,1'-BIPHENYL-2-SULFINIC ACID;
BIPHENYL-2-SULFINIC ACID
ChEMBL
DrugBankDB07483
ZINC
PDB chain2de4 Chain A Residue 1366 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2de4 Crystal structure and desulfurization mechanism of 2'-hydroxybiphenyl-2-sulfinic acid desulfinase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S27 P28 H60 F61 R70 G73 P76 W155 G183 F203
Binding residue
(residue number reindexed from 1)		S8 P9 H41 F42 R51 G54 P57 W136 G164 F184
Annotation score3
Enzymatic activity
Enzyme Commision number 3.13.1.3: 2'-hydroxybiphenyl-2-sulfinate desulfinase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0016787 hydrolase activity
GO:0018740 2'-hydroxybiphenyl-2-sulfinate desulfinase activity
Biological Process
GO:0018896 dibenzothiophene catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2de4, PDBe:2de4, PDBj:2de4
PDBsum2de4
PubMed16891315
UniProtP54997|DSZB_RHOSG 2'-hydroxybiphenyl-2-sulfinate desulfinase (Gene Name=dszB)

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