Structure of PDB 5xdc Chain A Binding Site BS01

Receptor Information
>5xdc Chain A (length=401) Species: 107035 (Paenibacillus sp. A11-2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DHRALDVATELAKTFRVTVRERERAGGTPKAERDAIRRSGLLTLLISKER
GGLGESWPTVYEAIAEIASADASLGHLFGYHFSNFAYVDLFASPEQKARW
YPQAVRERWFLGNASSENNAHVLDWRVTATPLPDGSYEINGTKAFCSGSA
DADRLLVFAVTSRDPNGDGRIVAALIPSDRAGVQVNGDWDSLGMRQTDSG
SVTFSGVVVYPDELLGTPGQVTDAFASGSKPSLWTPITQLIFTHLYLGIA
RGALEEAAHYSRSHSRPFTLAGVEKATEDPYVLAIYGEFAAQLQVAEAGA
REVALRVQELWERNHVTPEQRGQLMVQVASAKIVATRLVIELTSRLYEAM
GARAAASRQFGFDRFWRDARTHTLHDPVAYKIREVGNWFLNHRFPTPSFY
S
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 chain5xdc Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xdc Crystal structures of TdsC, a dibenzothiophene monooxygenase from the thermophile Paenibacillus sp. A11-2, reveal potential for expanding its substrate selectivity.
Resolution1.5785 Å
Binding residue
(original residue number in PDB)		H89 F158 S160 W202 S212 H385 H388
Binding residue
(residue number reindexed from 1)		H76 F145 S147 W189 S199 H372 H375
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5xdc, PDBe:5xdc, PDBj:5xdc
PDBsum5xdc
PubMed28768765
UniProtQ9LBX2

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