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. 2017 Oct 26;73(Pt 11):921–939. doi: 10.1107/S2059798317015236

Stable docking.

Substrate PubChem/PDB ID Type Energy (ΔG) Distance (Å) Molecule
Natamycin PubChem 5281099 Sideromycin −8.7 1.2 A
Yersiniabactin PubChem 5462519 Siderophore −8.1 2.9 A
Vibrioferrin PubChem 90659786 Siderophore −7.5 2.1 A
Enterobactin PDB EB4 Siderophore −7.4 0.9 A
Enterobactin component PDB EHS Siderophore component −7.2 1.9 A
Enterobactin PDB EB4 Siderophore −7.1 0.7 B
Streptomycin PubChem 19649 Sideromycin −6.9 1.8 A
Streptomycin PubChem 19649 Sideromycin −6.9 1.4 B
Vibriobactin PubChem 56626080 Siderophore −6.9 2.4 A
Vibrioferrin PubChem 90659786 Siderophore −6.9 1.8 B
Yersiniabactin PubChem 5462519 Siderophore −6.8 2.7 B
Vibrioferrin_apo PubChem 197680 Siderophore −6.6 0.9 A
MECAM PDB ECA Synthetic siderophore −6.6 2.6 A
4-LICAM PDB LCM Synthetic siderophore −6.4 2.2 A
Coprogen derivative PubChem 102315087 Siderophore −6.3 2.7 B
Enterobactin component PDB EHS Siderophore component −6.2 1.0 B
6-LICAM PDB PXJ Synthetic siderophore −6.2 1.5 A
Gentamicin PubChem 3467 Sideromycin −6.1 1.4 A
5-LICAM PDB 5LC Synthetic siderophore −6.1 2.3 A
Schizokinen PDB SKZ Siderophore −6.1 2.5 A
Erythromycin PubChem 12560 Sideromycin −6.0 0.7 B
RPR209685 PDB RRR Small molecule −5.9 3.6 B
Natamycin PubChem 5281099 Sideromycin −5.8 1.2 B
Enterobactin PubChem 34231 Siderophore −5.7 1.3 A
Deferrioxamine E PubChem 161532 Siderophore −5.7 3.3 A
Micacocidin A PubChem 492645 Siderophore −5.7 1.7 A
Pyochelin PubChem 9973542 Siderophore −5.7 3.6 A
Pyoverdin C PubChem 102122857 Siderophore −5.6 2.6 B
Vibriobactin PDB VBN Siderophore −5.5 1.8 A
Vibriobactin PDB VBN Siderophore −5.4 2.0 B
Microcin SF-608 PubChem 10793809 Sideromycin −5.3 2.9 A
Ferrichrome PDB FCE Siderophore −5.2 2.6 A
4-LICAM PDB LCM Synthetic siderophore −5.2 2.4 B
Pyochelin PubChem 9973542 Siderophore −5.1 1.9 B
Pyochelin isomer PubChem 23637949 Siderophore −5.0 1.9 B
5-LICAM PDB 5LC Synthetic siderophore −5.0 1.1 B
8-LICAM PDB 8LC Synthetic siderophore −5.0 3.1 A
δ-2-Albomycin A1 PDB ALB Sideromycin −5.0 1.0 B
MECAM PDB ECA Synthetic siderophore −4.9 1.6 B
Ferrichrome PDB FCE Siderophore −4.8 1.9 B
Vibrioferrin_apo PubChem 197680 Siderophore −4.7 2.6 B
Schizokinen PDB SKZ Siderophore −4.7 1.3 B
6-LICAM PDB PXJ Synthetic siderophore −4.6 2.3 B
8-LICAM PDB 8LC Synthetic siderophore −4.4 2.0 B
Enterobactin PubChem 34231 Siderophore −4.3 1.1 B
Citric acid PubChem 311 Small molecule −4.2 3.5 A
Gentamicin PubChem 3467 Sideromycin −4.2 1.4 B
Azotochelin PubChem 193592 Siderophore −4.2 3.5 A
Alcaligin PubChem 15090148 Siderophore −4.2 1.7 A
N-Desferriferrichrome PubChem 169636 Siderophore −4.1 2.2 B
N-Desferriferrichrome PubChem 169636 Siderophore −4.0 1.6 A
Pyochelin isomer PubChem 46173425 Siderophore −4.0 2.9 B
N 5-Acetyl-N 5-hydroxy-L-ornithine PDB AHO Siderophore precursor −3.9 2.8 B
Alcaligin PubChem 15090148 Siderophore −3.8 2.0 B
N 5-Acetyl-N 5-hydroxy-L-ornithine PDB AHO Siderophore precursor −3.7 1.7 A
Rhizoferrin PubChem 9845871 Siderophore −3.6 1.4 A
Enterobactin component PDB DBS Siderophore component −3.6 2.0 A
Pyochelin isomer PubChem 54579907 Siderophore −3.5 2.0 B
Anguibactin PubChem 121231152 Siderophore −3.4 2.7 A
Enterobactin component PDB DBS Siderophore component −3.4 1.9 B
Azotochelin PubChem 193592 Siderophore −3.1 2.4 B
Micacocidin PubChem 101948282 Siderophore −3.1 2.1 B
EGTA PubChem 6207 Small molecule −3.0 1.5 A
Aerobactin PubChem 123762 Siderophore −2.9 2.0 A
Enterochelin component PubChem 151483 Siderophore component −2.8 1.6 A
Salmochelin S4 PubChem 101763507 Siderophore −2.8 1.2 A
Aerobactin PubChem 123762 Siderophore −2.6 2.5 B
Staphyloferrin A PubChem 3035516 Siderophore −2.6 2.3 B
Pseudobactin PubChem 5486206 Siderophore −2.6 2.7 B
Mycobactin M PubChem 5748534 Siderophore −2.6 1.9 B
Microcin SF-608 PubChem 10793809 Sideromycin −2.6 2.4 B
Staphyloferrin B PDB SE8 Siderophore −2.6 1.8 B
Mycobactin M PubChem 5748534 Siderophore −2.5 2.0 A
Rhizoferrin PubChem 9845871 Siderophore −2.5 1.9 B
Staphyloferrin B PDB SE8 Siderophore −2.5 1.8 A
EDDA PubChem 61975 Small molecule −2.4 2.2 A
Rhodotorulic acid PubChem 29337 Siderophore −2.3 2.7 A
Schizokinen PubChem 3082425 Siderophore −2.2 2.4 A
Enterochelin component PubChem 151483 Siderophore component −2.1 1.9 B
Vibriobactin A PubChem 72836891 Siderophore −2.0 2.9 B
Staphyloferrin A PubChem 3035516 Siderophore −1.9 2.0 A
Staphyloferrin A PDB SF8 Siderophore −1.9 2.4 B
Deferoxamine PubChem 2973 Siderophore −1.8 1.5 B
EGTA PubChem 6207 Small molecule −1.7 2.5 B
EDDA PubChem 61975 Small molecule −1.7 1.7 B
Rhodotorulic acid PubChem 29337 Siderophore −1.6 3.5 B
δ-2-Albomycin A1 PDB ALB Sideromycin −1.4 2.4 A
Staphyloferrin B PubChem 46926215 Siderophore −1.2 2.1 A
EDTA PubChem 6049 Small molecule −0.9 2.6 A
Coelichelin PubChem 3247071 Siderophore −0.5 1.2 A
Octaethylene glycol monomethyl ether PDB 7PG Small molecule −0.5 1.5 A
Bis-tris propane PDB B3P Small molecule −0.2 2.5 A
Staphyloferrin A PDB SF8 Siderophore 0.0 1.0 A