Structure of PDB 6jxn Chain C Binding Site BS01

Receptor Information
>6jxn Chain C (length=208) Species: 1479 (Bacillus smithii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMAKVLYITAHPLDETQSYSMAVGKAFIDTYKEVNPNDEVIHIDLYKENI
PQIDADVFSGWGKLQSGKGFEELTAEEKAKVGRLAELSDQFVAADKYVFV
TPMWNFSFPPVMKAYIDSVAVAGKTFKYSVGLLTDKKALHIQASGGIYSE
GPAAEMEMGHRYLQAIMNFFGVPSFEGLFVEGQNAMPDKAQEIKEKAIAR
AKDLAHTF
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 B Residue 303 [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 M161 Y165
Binding residue
(residue number reindexed from 1)		S107 M158 Y162
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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