Structure of PDB 5xdd Chain D Binding Site BS03

Receptor Information
>5xdd Chain D (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 IDIND
InChIInChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
InChIKeySIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[nH]1ccc2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc[nH]2
ACDLabs 10.04c1cccc2c1ccn2
FormulaC8 H7 N
NameINDOLE
ChEMBLCHEMBL15844
DrugBankDB04532
ZINCZINC000014516984
PDB chain5xdd Chain D Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5xdd Crystal structures of TdsC, a dibenzothiophene monooxygenase from the thermophile Paenibacillus sp. A11-2, reveal potential for expanding its substrate selectivity.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S128 W247 F412
Binding residue
(residue number reindexed from 1)		S114 W233 F398
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5xdd, PDBe:5xdd, PDBj:5xdd
PDBsum5xdd
PubMed28768765
UniProtQ9LBX2

[Back to BioLiP]