Structure of PDB 3w8m Chain A Binding Site BS01

Receptor Information

>3w8m Chain A (length=184) Species: 208964 (Pseudomonas aeruginosa PAO1)

MSISISYSTTYSGWTVADYLADWSAYFGDVNHRPGQVVDGSNTGGFNPGP
FDGSQYALKSTASDAAFIAGGDLHYTLFSNPSHTLWGKLDSIALGDTLTG
GASSGGYALDSQEVSFSNLGLDSPIAQGRDGTVHKVVYGLMSGDSSALQG
QIDALLKAVDPSLSINSTFDQLAAAGVAHATPAA

Ligand information

• Ligand ID: YOM
• InChI: InChI=1S/C20H16N2O2.Fe/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;/h1-14,23-24H;/q;+4/p-2/b21-13+,22-14+;
• InChIKey: BSPYTUHYTMXMCB-JKBLJYNNSA-L
• SMILES:
  CACTVS 3.341: O1c2ccccc2C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe@]135
  OpenEye OEToolkits 1.5.0: c1ccc2c(c1)C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe]35O2
  CACTVS 3.341: O1c2ccccc2C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe]135
  ACDLabs 10.04: O1c6c(C=[N+]2c5c([N+]3=Cc4ccccc4O[Fe]123)cccc5)cccc6
• Formula: C20 H14 Fe N2 O2
• Name: 2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON;
  SALOPHEN IRON CHELATE
• DrugBank: DB04811
• PDB chain: 3w8m Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3w8m Inhibition of Heme Uptake in Pseudomonas aeruginosa by its Hemophore (HasAp ) Bound to Synthetic Metal Complexes
• Resolution: 1.46 Å
• Binding residue (original residue number in PDB): H32 T43 Y56 Y75 H83 R129 Y138 M141
• Binding residue (residue number reindexed from 1): H32 T43 Y56 Y75 H83 R129 Y138 M141
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:3w8m, PDBe:3w8m, PDBj:3w8m
• PDBsum: 3w8m
• PubMed: 24604808
• UniProt: G3XD33