Structure of PDB 7n2w Chain C Binding Site BS03

Receptor Information
>7n2w Chain C (length=200) 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]
ANVLVLKSSINGETSLTNQLINEFLAARQAAGHGDRLIEHDLSAMALPTL
DRPLFAALRGAVDPQPAIREAVALSDQLIAELKASDLLVIGAPMYNLNVP
TDLKKWFDLVARARETFRYTESWPQGLVEGVRAVVVSSRGGIHQGETTDA
VTPYLRAVLGLMGIQEVEFIYAEGLDNRPHGRDAGIASARAQIARLAVPA
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 C Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		F56 R60 F118 Y120 S123 W124 P125
Binding residue
(residue number reindexed from 1)		F55 R59 F117 Y119 S122 W123 P124
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:7n2w, PDBe:7n2w, PDBj:7n2w
PDBsum7n2w
PubMed
UniProtA6TCS9

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