Structure of PDB 5xde Chain C Binding Site BS02

Receptor Information
>5xde Chain C (length=400) Species: 107035 (Paenibacillus sp. A11-2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HRALDVATELAKTFRVTVRERERAGGTPKAERDAIRRSGLLTLLISKERG
GLGESWPTVYEAIAEIASADASLGHLFGYHFSNFAYVDLFASPEQKARWY
PQAVRERWFLGNASSENNAHVLDWRVTATPLPDGSYEINGTKAFCSGSAD
ADRLLVFAVTSRDPNGDGRIVAALIPSDRAGVQVNGDWDSLGMRQTDSGS
VTFSGVVVYPDELLGTPGQVTDAFASGSKPSLWTPITQLIFTHLYLGIAR
GALEEAAHYSRSHSRPFTLAGVEKATEDPYVLAIYGEFAAQLQVAEAGAR
EVALRVQELWERNHVTPEQRGQLMVQVASAKIVATRLVIELTSRLYEAMG
ARAAASRQFGFDRFWRDARTHTLHDPVAYKIREVGNWFLNHRFPTPSFYS
Ligand information
Ligand ID83R
InChIInChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
InChIKeyIYYZUPMFVPLQIF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c3ccccc3s2
CACTVS 3.385s1c2ccccc2c3ccccc13
FormulaC12 H8 S
Namedibenzothiophene
ChEMBLCHEMBL219828
DrugBank
ZINCZINC000001482032
PDB chain5xde Chain C Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xde Crystal structures of TdsC, a dibenzothiophene monooxygenase from the thermophile Paenibacillus sp. A11-2, reveal potential for expanding its substrate selectivity.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N97 N126 S128 W138 W247 F412
Binding residue
(residue number reindexed from 1)		N83 N112 S114 W124 W233 F398
Annotation score5
Enzymatic activity
Enzyme Commision number 1.14.14.21: dibenzothiophene monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0008470 3-methylbutanoyl-CoA dehydrogenase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006552 L-leucine 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:5xde, PDBe:5xde, PDBj:5xde
PDBsum5xde
PubMed28768765
UniProtQ9LBX2

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