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Structure of PDB 7n2w Chain B Binding Site BS01

Receptor Information
>7n2w Chain B (length=202) Species: 272620 (Klebsiella pneumoniae subsp. pneumoniae MGH 78578) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMANVLVLKSSINGETSLTNQLINEFLAARQAAGHGDRLIEHDLSAMALP
TLDRPLFAALRGAVDPQPAIREAVALSDQLIAELKASDLLVIGAPMYNLN
VPTDLKKWFDLVARARETFRYTESWPQGLVEGVRAVVVSSRGGIHQGETT
DAVTPYLRAVLGLMGIQEVEFIYAEGLDNRPHGRDAGIASARAQIARLAV
PA
Ligand information
Ligand ID05G
InChIInChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+
InChIKeyUQWIHFJXDRNUDP-FMQUCBEESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cc(/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)O)c(cc1S(O)(=O)=O)OC
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1S(=O)(=O)O)OC)/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)O
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1S(=O)(=O)O)OC)N=Nc2c3ccc(cc3ccc2O)S(=O)(=O)O
CACTVS 3.385COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)[S](O)(=O)=O)[S](O)(=O)=O
FormulaC18 H16 N2 O8 S2
Name6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
ChEMBLCHEMBL3306829
DrugBank
ZINCZINC000100048689
PDB chain7n2w Chain A 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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PDB7n2w Uncovering a novel mechanism of enzyme activation in multimeric azoreductases
Resolution2.65 Å
Binding residue
(original residue number in PDB)		G142 H144 D177
Binding residue
(residue number reindexed from 1)		G143 H145 D178
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

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