Structure of PDB 7n2w Chain B Binding Site BS01

Receptor Information

>7n2w Chain B (length=202) Species: 272620 (Klebsiella pneumoniae subsp. pneumoniae MGH 78578)

SMANVLVLKSSINGETSLTNQLINEFLAARQAAGHGDRLIEHDLSAMALP
TLDRPLFAALRGAVDPQPAIREAVALSDQLIAELKASDLLVIGAPMYNLN
VPTDLKKWFDLVARARETFRYTESWPQGLVEGVRAVVVSSRGGIHQGETT
DAVTPYLRAVLGLMGIQEVEFIYAEGLDNRPHGRDAGIASARAQIARLAV
PA

Ligand information

• Ligand ID: 05G
• InChI: InChI=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+
• InChIKey: UQWIHFJXDRNUDP-FMQUCBEESA-N
• SMILES:
  ACDLabs 12.01: Cc1cc(/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)O)c(cc1S(O)(=O)=O)OC
  OpenEye OEToolkits 2.0.7: Cc1cc(c(cc1S(=O)(=O)O)OC)/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)O
  OpenEye OEToolkits 2.0.7: Cc1cc(c(cc1S(=O)(=O)O)OC)N=Nc2c3ccc(cc3ccc2O)S(=O)(=O)O
  CACTVS 3.385: COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)[S](O)(=O)=O)[S](O)(=O)=O
• Formula: C18 H16 N2 O8 S2
• Name: 6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• ChEMBL: CHEMBL3306829
• ZINC: ZINC000100048689
• PDB chain: 7n2w Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7n2w Uncovering a novel mechanism of enzyme activation in multimeric azoreductases
• Resolution: 2.65 Å
• Binding residue (original residue number in PDB): G142 H144 D177
• Binding residue (residue number reindexed from 1): G143 H145 D178
• Annotation score: 1

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

External links

• PDB: RCSB:7n2w, PDBe:7n2w, PDBj:7n2w
• PDBsum: 7n2w
• UniProt: A6TCS9