Ligand ID: PNT


Drugbank ID:
DB00738
(Pentamidine)


Indication:
For the treatment of pneumonia due to Pneumocystis carinii.

Get human targets for PNT in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'PNT' AND SARS-COV-2 / COVID-19 STRUCTURES

1) User may click on the DrReposER ID (the first column) to get information on the binding sites and drug molecule.
2) Click View (the second last column) to view matched residues and superposition in the NGL viewer (upper right part).
3) User may also click on the Dock (the last column) to get script for molecular docking in UCSF Chimera throuh AutoDock Vina.

DrReposER ID / Desc. Hit
PDBID		 Hit
Macromolecule		 Res.
Matches		 View Interface RMSD Seq.
Identity (%)		 HETATM Dock
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3CR4_X_PNTX101_0
(PROTEIN S100-B)		6m71 NSP12
(SARS-CoV-2)		3 / 3
CYH A 765
HIS A 613
PHE A 766
1.74A7.11
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3CR5_X_PNTX95_0
(PROTEIN S100-B)		6m71 NSP12
(SARS-CoV-2)		3 / 3
CYH A 765
PHE A 753
PHE A 766
1.71A7.11
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_A_PNTA901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		6vsb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
TYR C 904
TRP C 886
GLY C1035
VAL B1040
ASN B1108
1.70A20.27
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_A_PNTA901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		6vww URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARS-CoV-2)		5 / 12
TYR B 194
ASP B 302
GLY B 157
SER B 155
TYR B 325
1.60A18.19
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_A_PNTA901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
THR C 257
TYR C 251
GLY C 209
VAL C 220
TYR C 207
1.63A17.33
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1RKW_A_PNTA225_0
(TRANSCRIPTIONAL
REGULATOR QACR)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
GLU C 252
GLN C 215
THR C 210
TYR C 251
VAL C 242
1.71A20.43
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_A_PNTA901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
TYR A 305
TYR A 251
GLY A 209
VAL A 220
TYR A 207
1.67A17.33
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_B_PNTB901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
THR C 257
TYR C 251
GLY C 209
VAL C 220
TYR C 207
1.63A17.33
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_B_PNTB901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
TYR A 305
TYR A 251
GLY A 209
VAL A 220
TYR A 207
1.68A17.33
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_B_PNTB901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		6wjt 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		5 / 12
THR A6934
ASP A6931
ASP A6928
GLY A6871
TYR A6930
1.71A17.18
FMT  A7103 (-4.6A)
None
SAH  A7102 (-3.7A)
SAH  A7102 (-4.4A)
FMT  A7103 ( 4.3A)
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_B_PNTB901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		6wkq NSP16
(SARS-CoV-2)		5 / 12
THR A6934
ASP A6931
ASP A6928
GLY A6871
TYR A6930
1.72A17.18
FMT  A7105 ( 4.6A)
None
SFG  A7103 ( 3.6A)
SFG  A7103 ( 4.2A)
FMT  A7105 ( 4.4A)
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_B_PNTB901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		6wlc URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARS-CoV-2)		5 / 12
TYR A 194
ASP A 302
GLY A 157
SER A 155
TYR A 325
1.67A17.28
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_A_PNTA901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		6wlc URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARS-CoV-2)		5 / 12
TYR A 194
ASP A 302
GLY A 157
SER A 155
TYR A 325
1.66A17.28
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_B_PNTB901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		6wq3 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		5 / 12
THR A6934
ASP A6928
GLY A6871
SER A6872
TYR A6930
1.80A17.18
None
SAH  A7101 (-3.7A)
SAH  A7101 (-4.3A)
SO4  A7109 (-4.5A)
GTA  A7102 ( 3.9A)
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_B_PNTB901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		6wq3 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		5 / 12
THR A6934
ASP A6931
ASP A6928
GLY A6871
TYR A6930
1.63A17.18
None
None
SAH  A7101 (-3.7A)
SAH  A7101 (-4.3A)
GTA  A7102 ( 3.9A)
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_A_PNTA901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		6wq3 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		5 / 12
THR A6934
ASP A6928
GLY A6871
SER A6872
TYR A6930
1.77A17.18
None
SAH  A7101 (-3.7A)
SAH  A7101 (-4.3A)
SO4  A7109 (-4.5A)
GTA  A7102 ( 3.9A)
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_A_PNTA901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		6wrh PEPTIDASE C16
(SARS-CoV-2)		5 / 12
TYR A 305
TYR A 251
GLY A 209
VAL A 220
TYR A 207
1.79A17.53
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3CR5_X_PNTX95_0
(PROTEIN S100-B)		6xez NSP13
(SARS-CoV-2)		3 / 3
CYH F 471
PHE F 587
PHE F 472
1.18A9.92
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_A_PNTA901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		6ym0 HEAVY CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		5 / 12
TYR E 369
GLY H 101
VAL E 382
TYR E 365
ASN E 388
1.77A14.05
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_B_PNTB901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		6ym0 HEAVY CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		5 / 12
TYR E 369
GLY H 101
VAL E 382
TYR E 365
ASN E 388
1.73A14.05
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3CR4_X_PNTX101_0
(PROTEIN S100-B)		7btf NSP12
(SARS-CoV-2)		3 / 3
CYH A 765
HIS A 613
PHE A 766
1.75A7.11
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3CR5_X_PNTX95_0
(PROTEIN S100-B)		7btf NSP12
(SARS-CoV-2)		3 / 3
CYH A 765
PHE A 753
PHE A 766
1.70A7.11
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_A_PNTA901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		7btf NSP12
(SARS-CoV-2)		5 / 12
TYR A  69
ASP A  67
TYR A 149
TYR A 217
TYR A 122
1.73A21.20
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3HII_B_PNTB901_0
(AMILORIDE-SENSITIVE
AMINE OXIDASE)		7btf NSP12
(SARS-CoV-2)		5 / 12
TYR A  69
ASP A  67
TYR A 149
TYR A 217
TYR A 122
1.75A21.20
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3CR4_X_PNTX101_0
(PROTEIN S100-B)		7bv1 NSP12
(SARS-CoV-2)		3 / 3
CYH A 765
HIS A 613
PHE A 766
1.76A7.15
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3CR4_X_PNTX101_0
(PROTEIN S100-B)		7bv2 NSP12
(SARS-CoV-2)		3 / 3
CYH A 765
HIS A 613
PHE A 766
1.77A7.15
None