Structure of PDB 6jxn Chain A Binding Site BS02

Receptor Information
>6jxn Chain A (length=211) Species: 1479 (Bacillus smithii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMAKVLYITAHPLDETQSYSMAVGKAFIDTYKEVNPNDEVIHIDLYKENI
PQIDADVFSGWGKLQSGKGFEELTAEEKAKVGRLAELSDQFVAADKYVFV
TPMWNFSFPPVMKAYIDSVAVAGKTFKYTEGSVGLLTDKKALHIQASGGI
YSEGPAAEMEMGHRYLQAIMNFFGVPSFEGLFVEGQNAMPDKAQEIKEKA
IARAKDLAHTF
Ligand information
Ligand IDNHE
InChIInChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)
InChIKeyMKWKNSIESPFAQN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CCC(CC1)NCCS(=O)(=O)O
CACTVS 3.341O[S](=O)(=O)CCNC1CCCCC1
ACDLabs 10.04O=S(=O)(O)CCNC1CCCCC1
FormulaC8 H17 N O3 S
Name2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID;
N-CYCLOHEXYLTAURINE;
CHES
ChEMBL
DrugBankDB03309
ZINCZINC000001710230
PDB chain6jxn Chain D Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6jxn Structural and biochemical characterization of an extremely thermostable FMN-dependent NADH-indigo reductase from Bacillus smithii.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		S106 F107 K112 M161 Y165
Binding residue
(residue number reindexed from 1)		S107 F108 K113 M161 Y165
Annotation score1
Enzymatic activity
Enzyme Commision number 1.6.5.-
1.7.1.17: FMN-dependent NADH-azoreductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0009055 electron transfer activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016652 oxidoreductase activity, acting on NAD(P)H as acceptor
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor

View graph for
Molecular Function
External links
PDB RCSB:6jxn, PDBe:6jxn, PDBj:6jxn
PDBsum6jxn
PubMed32861785
UniProtG9QLG5

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