Structure of PDB 7vf8 Chain B Binding Site BS01

Receptor Information

>7vf8 Chain B (length=183) Species: 208964 (Pseudomonas aeruginosa PAO1)

MSISISYSTTYSGWTVADYLADWSAYFGDVNHRPGQVVDGSNTGGFNPGP
FDGSQYALKSTASDAAFIAGGDLHYTLFSNPSHTLWGKLDSIALGDTLTG
GASSGGYALDSQEVSFSNLGLDSPIAQGRDGTVHKVVYGLMSGDSSALQG
QIDALLKAVDPSLSINSTFDQLAAAGVAHATPA

Ligand information

• Ligand ID: 7KI
• InChI: InChI=1S/C35H43N4O.Co/c1-9-20-22(11-3)30-18-32-24(13-5)26(15-7)34(38-32)40-35-27(16-8)25(14-6)33(39-35)19-31-23(12-4)21(10-2)29(37-31)17-28(20)36-30;/h17-19H,9-16H2,1-8H3;/q-1;+4/b28-17-,29-17-,30-18-,31-19-,32-18-,33-19-;
• InChIKey: OPQNUXJQUPQEGE-SMMVCMDLSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCc1c2cc3[n+]4c(cc5c(c(c6n5[Co]47n2c(c1CC)cc8[n+]7c([o+]6)C(=C8CC)CC)CC)CC)C(=C3CC)CC
  CACTVS 3.385: CCC1=C(CC)C2=CC3=[N+]4C(=[O+]c5n6c(C=C7C(=C(CC)C8=[N+]7[Co]46[N]2C1=C8)CC)c(CC)c5CC)C(=C3CC)CC
  CACTVS 3.385: CCC1=C(CC)C2=CC3=[N@@+]4C(=[O+]c5n6c(C=C7C(=C(CC)C8=[N@+]7[Co@@]46[N@]2C1=C8)CC)c(CC)c5CC)C(=C3CC)CC
• Formula: C35 H43 Co N4 O
• Name: Co-5-octaethyloxaporphyrinium cation
• PDB chain: 7vf8 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7vf8 Crystal Structure of HasAp with Co-5-octaethyloxaporphyrinium cation
• Resolution: 1.35 Å
• Binding residue (original residue number in PDB): H32 V37 T43 F46 Y56 Y75 H83 L85 R129 H134 Y138 M141
• Binding residue (residue number reindexed from 1): H32 V37 T43 F46 Y56 Y75 H83 L85 R129 H134 Y138 M141
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:7vf8, PDBe:7vf8, PDBj:7vf8
• PDBsum: 7vf8
• UniProt: G3XD33