Structure of PDB 6jlg Chain E Binding Site BS02

Receptor Information

>6jlg Chain E (length=181) Species: 287 (Pseudomonas aeruginosa)

SISISYSTTYSGWTVADYLADWSAYFGDVNHRPGQVVDGSNTGGFNPGPF
DGSQYALKSTASDAAFIAGGDLHYTLFSNPSHTLWGKLDSIALGDTLTGG
ASSGGYALDSQEVSFSNLGLDSPIAQGRDGTVHKVVYGLMSGDSSALQGQ
IDALLKAVDPSLSINSTFDQLAAAGVAHATP

Ligand information

• Ligand ID: BWU
• InChI: InChI=1S/C44H28N4.Co/c1-5-13-29(14-6-1)41-37-25-21-33(45-37)34-23-27-39(47-34)43(31-17-9-3-10-18-31)44(32-19-11-4-12-20-32)40-28-24-36(48-40)35-22-26-38(46-35)42(41)30-15-7-2-8-16-30;/h1-28H;/q-2;+2/b34-33-,36-35-,41-37-,42-38-,42-41-,43-39-,44-40-,44-43-;
• InChIKey: PWICVPBSZDUOSZ-LIDSSYNJSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)C2=C(C3=[N]4C(=C5C=CC6=C(C(=C7C=CC8=[N]7[Co]4(N56)n9c8ccc92)c1ccccc1)c1ccccc1)C=C3)c1ccccc1
  CACTVS 3.385: [Co]1n2c3ccc2C(=C(c4ccccc4)C5=NC(=C6C=CC(=C(c7ccccc7)C(=C8C=CC3=N8)c9ccccc9)[N]16)C=C5)c%10ccccc%10
  CACTVS 3.385: [Co]1n2c3ccc2C(=C(c4ccccc4)C5=NC(=C6C=CC(=C(c7ccccc7)C(=C8C=CC3=N8)c9ccccc9)[N@]16)C=C5)c%10ccccc%10
• Formula: C44 H28 Co N4
• Name: Tetraphenylporphycene contating cobalt;
  Co-9,10,19,20-Tetraphenylporphycene
• PDB chain: 6jlg Chain E Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6jlg Highly malleable haem-binding site of the haemoprotein HasA permits stable accommodation of bulky tetraphenylporphycenes.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): H32 P34 V37 G45 F46 F51 Y75 H83 L85 R129 Y138
• Binding residue (residue number reindexed from 1): H31 P33 V36 G44 F45 F50 Y74 H82 L84 R128 Y137
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:6jlg, PDBe:6jlg, PDBj:6jlg
• PDBsum: 6jlg
• UniProt: G3XD33