Structure of PDB 5xib Chain B Binding Site BS01

Receptor Information

>5xib Chain B (length=184) Species: 208964 (Pseudomonas aeruginosa PAO1)

MSISISYSTTYSGWTVADYLADWSAYFGDVNHRPGQVVDGSNTGGFNPGP
FDGSQYALKSTASDAAFIAGGDLHYTLFSNPSHTLWGKLDSIALGDTLTG
GASSGGYALDSQEVSFSNLGLDSPIAQGRDGTVHKVVYGLMSGDSSALQG
QIDALLKAVDPSLSINSTFDQLAAAGVAHATPAA

Ligand information

• Ligand ID: WUP
• InChI: InChI=1S/C32H20N4.Fe/c1-3-7-21(8-4-1)31-27-15-11-23(33-27)19-25-13-17-29(35-25)32(22-9-5-2-6-10-22)30-18-14-26(36-30)20-24-12-16-28(31)34-24;/h1-20H;/q-2;+2/b23-19-,24-20-,25-19-,26-20-,31-27-,31-28-,32-29-,32-30-;
• InChIKey: XDBKRUAANNGFRW-RIEOGESVSA-N
• SMILES:
  CACTVS 3.385: [Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N]15)c8ccccc8
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C=C8[N]5=C(C=C8)C(=C9N6C(=C4)C=C9)c1ccccc1
  CACTVS 3.385: [Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N@@]15)c8ccccc8
• Formula: C32 H20 Fe N4
• Name: 5,15-Diphenylporphyrin containing FE
• PDB chain: 5xib Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5xib Structures of the Heme Acquisition Protein HasA with Iron(III)-5,15-Diphenylporphyrin and Derivatives Thereof as an Artificial Prosthetic Group
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): H32 P34 V37 T43 F46 P50 F51 Y56 Y75 H83 R129 H134 Y138 M141
• Binding residue (residue number reindexed from 1): H32 P34 V37 T43 F46 P50 F51 Y56 Y75 H83 R129 H134 Y138 M141
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:5xib, PDBe:5xib, PDBj:5xib
• PDBsum: 5xib
• PubMed: 28921809
• UniProt: G3XD33