Structure of PDB 3w8o Chain A Binding Site BS01

Receptor Information

>3w8o Chain A (length=184) Species: 208964 (Pseudomonas aeruginosa PAO1)

MSISISYSTTYSGWTVADYLADWSAYFGDVNHRPGQVVDGSNTGGFNPGP
FDGSQYALKSTASDAAFIAGGDLHYTLFSNPSHTLWGKLDSIALGDTLTG
GASSGGYALDSQEVSFSNLGLDSPIAQGRDGTVHKVVYGLMSGDSSALQG
QIDALLKAVDPSLSINSTFDQLAAAGVAHATPAA

Ligand information

• Ligand ID: WPC
• InChI: InChI=1S/C32H16N8.Fe/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+4
• InChIKey: OZJJLOPWWRQASN-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: N1=C5c%12c(C=4N=C8c%11ccccc%11C7=NC%10=[N+]6C(=Nc3n(c1c2ccccc23)[Fe]6([N+]=45)N78)c9ccccc9%10)cccc%12
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)c3nc-4[n+]5c(nc6c7ccccc7c8n6[Fe]59n3c2nc-1[n+]9c(n8)-c2c1cccc2)-c1c4cccc1
  CACTVS 3.370: c1ccc2c(c1)C3=NC4=[N+]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N+]8[Fe]57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12
  CACTVS 3.370: c1ccc2c(c1)C3=NC4=[N@@+]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N@+]8[Fe]57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12
• Formula: C32 H16 Fe N8
• Name: [29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron;
  Phthalocyanine containing Fe
• PDB chain: 3w8o Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3w8o Inhibition of Heme Uptake in Pseudomonas aeruginosa by its Hemophore (HasAp ) Bound to Synthetic Metal Complexes
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): H32 P34 V37 T43 Y56 Y75 F78 H83 L85 R129 V137 Y138 M141
• Binding residue (residue number reindexed from 1): H32 P34 V37 T43 Y56 Y75 F78 H83 L85 R129 V137 Y138 M141
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.62,IC50=24nM

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:3w8o, PDBe:3w8o, PDBj:3w8o
• PDBsum: 3w8o
• PubMed: 24604808
• UniProt: G3XD33