Structure of PDB 3wah Chain B Binding Site BS01

Receptor Information

>3wah Chain B (length=183) Species: 208964 (Pseudomonas aeruginosa PAO1)

SISISYSTTYSGWTVADYLADWSAYFGDVNHRPGQVVDGSNTGGFNPGPF
DGSQYALKSTASDAAFIAGGDLHYTLFSNPSHTLWGKLDSIALGDTLTGG
ASSGGYALDSQEVSFSNLGLDSPIAQGRDGTVHKVVYGLMSGDSSALQGQ
IDALLKAVDPSLSINSTFDQLAAAGVAHATPAA

Ligand information

• Ligand ID: MH0
• InChI: InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16H,7-12H2,1-6H3,(H,39,40)(H,41,42);/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
• InChIKey: CKMCSMAXNUVLQI-RGGAHWMASA-N
• SMILES:
  CACTVS 3.370: [Fe]|1|2|3|N4=C5C=C6N|1=C(C=C7N|2=C(C=C8N|3=C(C=C4C(=C5CC)C)C(=C8CCC(O)=O)C)C(=C7C)CCC(O)=O)C(=C6C)CC
  OpenEye OEToolkits 1.7.6: CCC1=C(C2=CC3=[N]4C(=CC5=[N]6[Fe]47[N]2=C1C=C8[N]7=C(C=C6C(=C5CCC(=O)O)C)C(=C8C)CC)C(=C3C)CCC(=O)O)C
  ACDLabs 12.01: O=C(O)CCC1=C(C2=CC=6C(=C(C5=CC=4C(=C(C3=CC=7C(=C(C8=CC1=N2[Fe](N3=4)(N5=6)N=78)CCC(=O)O)C)C)CC)C)CC)C
• Formula: C34 H36 Fe N4 O4
• Name: Mesoheme
• PDB chain: 3wah Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wah Inhibition of Heme Uptake in Pseudomonas aeruginosa by its Hemophore (HasAp ) Bound to Synthetic Metal Complexes
• Resolution: 1.54 Å
• Binding residue (original residue number in PDB): H32 P34 V37 T43 F46 F51 Y56 Y75 H83 L85 R129 Y138 M141
• Binding residue (residue number reindexed from 1): H31 P33 V36 T42 F45 F50 Y55 Y74 H82 L84 R128 Y137 M140
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:3wah, PDBe:3wah, PDBj:3wah
• PDBsum: 3wah
• PubMed: 24604808
• UniProt: G3XD33