Structure of PDB 7emo Chain A Binding Site BS01

Receptor Information

>7emo Chain A (length=186) Species: 208964 (Pseudomonas aeruginosa PAO1)

GSMSISISYSTTYSGWTVADYLADWSAYFGDVNHRPGQVVDGSNTGGFNP
GPFDGSQYALKSTASDAAFIAGGDLHYTLFSNPSHTLWGKLDSIALGDTL
TGGASSGGYALDSQEVSFSNLGLDSPIAQGRDGTVHKVVYGLMSGDSSAL
QGQIDALLKAVDPSLSINSTFDQLAAAGVAHATPAA

Ligand information

• Ligand ID: MQP
• InChI: InChI=1S/C44H28N4.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
• InChIKey: ZWYCMWUUWAFXIA-DAJBKUBHSA-N
• SMILES:
  ACDLabs 12.01: c1c(cccc1)C3=C2N5C(C=C2)=C(C%11=N7C(=C(c9n6c(C(=C4N(=C3C=C4)[Fe]567)c8ccccc8)cc9)c%10ccccc%10)C=C%11)c%12ccccc%12
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1
  CACTVS 3.385: [Fe]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5
• Formula: C44 H28 Fe N4
• Name: [5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron;
  Fe-5,10,15,20-Tetraphenylporphyrin
• PDB chain: 7emo Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7emo Tetraphenylporphyrin Enters the Ring: First Example of a Complex between Highly Bulky Porphyrins and a Protein.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): H32 P34 V37 T43 P50 F51 Y75 F78 H83 L85 R129 H134 V137 Y138 M141
• Binding residue (residue number reindexed from 1): H34 P36 V39 T45 P52 F53 Y77 F80 H85 L87 R131 H136 V139 Y140 M143
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:7emo, PDBe:7emo, PDBj:7emo
• PDBsum: 7emo
• PubMed: 35352458
• UniProt: G3XD33