Structure of PDB 5xa4 Chain B Binding Site BS01

Receptor Information

>5xa4 Chain B (length=184) Species: 208964 (Pseudomonas aeruginosa PAO1)

MSISISYSTTYSGWTVADYLADWSAYFGDVNHRPGQVVDGSNTGGFNPGP
FDGSQYALKSTASDAAFIAGGDLHYTLFSNPSHTLWGKLDSIALGDTLTG
GASSGGYALDSQEVSFSNLGLDSPIAQGRDGTVHKVVYGLMSGDSSALQG
QIDALLKAVDPSLSINSTFDQLAAAGVAHATPAA

Ligand information

• Ligand ID: 83L
• InChI: InChI=1S/C30H18N6.Fe/c1-3-7-19(8-4-1)29-21-11-15-25(31-21)35-27-17-13-23(33-27)30(20-9-5-2-6-10-20)24-14-18-28(34-24)36-26-16-12-22(29)32-26;/h1-18H;/q-2;+2
• InChIKey: FHPBTODBIDSABC-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7N=C8[N]5=C(C=C8)C(=C9N6C(=N4)C=C9)c1ccccc1
  CACTVS 3.385: [Fe]1[N@@]2C3=NC4=NC(=C(c5ccccc5)c6ccc(N=C7C=CC(=N7)C(=C2C=C3)c8ccccc8)n16)C=C4
  CACTVS 3.385: [Fe]1[N]2C3=NC4=NC(=C(c5ccccc5)c6ccc(N=C7C=CC(=N7)C(=C2C=C3)c8ccccc8)n16)C=C4
• Formula: C30 H18 Fe N6
• Name: 10,20-Diphenyl-5,15-diaza-porphyrin containing FE
• PDB chain: 5xa4 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5xa4 Structures of the Heme Acquisition Protein HasA with Iron(III)-5,15-Diphenylporphyrin and Derivatives Thereof as an Artificial Prosthetic Group
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): H32 P34 V37 T43 P50 F51 Y56 Y75 L77 H83 R129 H134 Y138 M141
• Binding residue (residue number reindexed from 1): H32 P34 V37 T43 P50 F51 Y56 Y75 L77 H83 R129 H134 Y138 M141
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:5xa4, PDBe:5xa4, PDBj:5xa4
• PDBsum: 5xa4
• PubMed: 28921809
• UniProt: G3XD33