Structure of PDB 5xkb Chain B Binding Site BS01

Receptor Information
>5xkb Chain B (length=182) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSISISYSTTYSGWTVADYLADWSAYFGDVNHRPGQVVDGSNTGGFNPGP
FDGSQYALKSTASDAAFIAGGDLHYTLFSNPSHTLWGKLDSIALGDTLTG
GASSGGYALDSQEVSFSNLGLDSPIAQGRDGTVHKVVYGLMSGDSSALQG
QIDALLKAVDPSLSINSTFDQLAAAGVAHATP
Ligand information
Ligand IDWVP
InChIInChI=1S/C36H20N4.Fe/c1-3-25-27-15-19-31(37-27)35(23-11-7-5-8-12-23)33-21-17-29(39-33)26(4-2)30-18-22-34(40-30)36(24-13-9-6-10-14-24)32-20-16-28(25)38-32;/h1-2,5-22H;/q-2;+2/b27-25-,28-25-,29-26-,30-26-,35-31-,35-33-,36-32-,36-34-;
InChIKeySKBPAIUSAREWAJ-JGERCFRHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C#CC1=C2C=CC3=[N]2[Fe]45n6c1ccc6C(=C7[N]4=C(C=C7)C(=C8N5C(=C3c9ccccc9)C=C8)C#C)c1ccccc1
CACTVS 3.385C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=C(C#C)c6ccc(n6[Fe][N]23)C(=C7C=CC1=N7)c8ccccc8)C=C5
CACTVS 3.385C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=C(C#C)c6ccc(n6[Fe][N@]23)C(=C7C=CC1=N7)c8ccccc8)C=C5
FormulaC36 H20 Fe N4
Name5,15-Bisethynyl-10,20-diphenylporphyrin containing FE
ChEMBL
DrugBank
ZINC
PDB chain5xkb Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5xkb Structures of the Heme Acquisition Protein HasA with Iron(III)-5,15-Diphenylporphyrin and Derivatives Thereof as an Artificial Prosthetic Group
Resolution1.9 Å
Binding residue
(original residue number in PDB)
H32 R33 P34 T43 G44 F46 P50 F51 Y75 H83 R129 H134 Y138 M141
Binding residue
(residue number reindexed from 1)
H32 R33 P34 T43 G44 F46 P50 F51 Y75 H83 R129 H134 Y138 M141
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5xkb, PDBe:5xkb, PDBj:5xkb
PDBsum5xkb
PubMed28921809
UniProtG3XD33

[Back to BioLiP]