Ligand ID: LEI


Drugbank ID:
DB00859
(Penicillamine)


Indication:
For treatment of Wilson's disease, cystinuria and active rheumatoid arthritis.

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

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'LEI' 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.
3H5G_B_LEIB16_0
(COIL SER L16D-PEN)		6lvn SPIKE PROTEIN S2
(SARS-CoV-2)		4 / 5
LEU B  19
GLN B  13
LEU D  26
GLU B  15
1.45A16.67
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.
3H5G_A_LEIA16_0
(COIL SER L16D-PEN)		6lxt SPIKE PROTEIN S2
(SARS-CoV-2)		4 / 6
LYS C 947
GLN C 949
LEU C 948
LEU B 948
1.54A14.73
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.
3H5G_B_LEIB16_0
(COIL SER L16D-PEN)		6lxt SPIKE PROTEIN S2
(SARS-CoV-2)		4 / 5
LEU E 945
LYS D 947
GLN D 949
LEU D 948
1.70A14.73
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.
3H5G_B_LEIB16_0
(COIL SER L16D-PEN)		6m71 NSP12
(SARS-CoV-2)		4 / 5
LEU A 638
LYS A 574
GLN A 573
LEU A 575
1.71A2.67
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.
3H5G_C_LEIC16_0
(COIL SER L16D-PEN)		6m71 NSP12
NSP7
(SARS-CoV-2)		4 / 6
LYS A 411
GLN C  19
LEU C  17
GLU C  23
1.41A2.67
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.
3H5G_A_LEIA16_0
(COIL SER L16D-PEN)		6m71 NSP12
(SARS-CoV-2)		4 / 6
LYS A 574
GLN A 573
LEU A 575
LEU A 638
1.60A2.67
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.
3H5G_A_LEIA16_0
(COIL SER L16D-PEN)		6vsb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 6
LYS C 641
GLN C 644
LEU C 650
LEU C 611
1.61A1.97
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.
3H5G_B_LEIB16_0
(COIL SER L16D-PEN)		6vsb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 5
LEU A1141
GLN C1142
LEU A1145
GLU A1144
1.61A1.97
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.
3H5G_A_LEIA16_0
(COIL SER L16D-PEN)		6vxx SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 6
LYS C 641
GLN C 644
LEU C 650
LEU C 611
1.44A2.50
None
NAG  C1309 (-3.7A)
None
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.
3H5G_A_LEIA16_0
(COIL SER L16D-PEN)		6vyb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 6
LYS A 641
GLN A 644
LEU A 650
LEU A 611
1.46A2.50
None
NAG  A1309 ( 3.9A)
None
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.
3H5G_B_LEIB16_0
(COIL SER L16D-PEN)		6w4h NSP16
(SARS-CoV-2)		4 / 5
LEU A6883
LYS A6844
GLN A6850
LEU A6848
1.78A7.06
None
ACT  A7103 ( 3.8A)
None
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.
3H5G_B_LEIB16_0
(COIL SER L16D-PEN)		6w75 NSP16
(SARS-CoV-2)		4 / 5
LEU A6883
LYS A6844
GLN A6850
LEU A6848
1.79A10.53
None
FMT  A7104 ( 4.4A)
None
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.
3H5G_C_LEIC16_0
(COIL SER L16D-PEN)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		4 / 6
LYS B 200
LEU B 199
GLN B 196
LEU B 185
1.71A8.56
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.
3H5G_B_LEIB16_0
(COIL SER L16D-PEN)		6wiq NSP7
(SARS-CoV-2)		4 / 5
LEU A  14
GLN A  19
LEU A  17
GLU A  23
1.78A18.07
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.
3H5G_B_LEIB16_0
(COIL SER L16D-PEN)		6wjt 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		4 / 5
LEU A6883
LYS A6844
GLN A6850
LEU A6848
1.80A7.06
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.
3H5G_A_LEIA16_0
(COIL SER L16D-PEN)		6wkp NUCLEOCAPSID PROTEIN
(SARS-CoV-2)		4 / 6
LYS A 156
GLN A 160
LEU A 159
LEU A  56
1.47A12.50
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.
3H5G_B_LEIB16_0
(COIL SER L16D-PEN)		6wkq NSP16
(SARS-CoV-2)		4 / 5
LEU C6883
LYS C6844
GLN C6850
LEU C6848
1.80A7.06
None
FMT  C7112 ( 4.7A)
None
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.
3H5G_B_LEIB16_0
(COIL SER L16D-PEN)		6wkq NSP16
(SARS-CoV-2)		4 / 5
LEU A6883
LYS A6844
GLN A6850
LEU A6848
1.79A7.06
None
FMT  A7104 ( 4.6A)
None
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.
3H5G_B_LEIB16_0
(COIL SER L16D-PEN)		6wq3 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		4 / 5
LEU A6883
LYS A6844
GLN A6850
LEU A6848
1.79A7.06
None
GTA  A7102 (-2.8A)
None
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.
3H5G_B_LEIB16_0
(COIL SER L16D-PEN)		6wqd NSP7
(SARS-CoV-2)		4 / 5
LEU A  14
GLN A  19
LEU A  17
GLU A  23
1.53A18.07
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.
3H5G_B_LEIB16_0
(COIL SER L16D-PEN)		6y2f REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		4 / 5
LEU A 271
GLN A 273
LEU A 268
GLU A 270
1.53A6.60
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.
3H5G_C_LEIC16_0
(COIL SER L16D-PEN)		6yla LIGHT CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		4 / 6
LEU A 518
LYS C  36
LEU A 517
GLU A 516
1.64A9.48
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.
3H5G_A_LEIA16_0
(COIL SER L16D-PEN)		7btf NSP12
(SARS-CoV-2)		4 / 6
LYS A 574
GLN A 573
LEU A 575
LEU A 638
1.48A2.67
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.
3H5G_B_LEIB16_0
(COIL SER L16D-PEN)		7btf NSP12
(SARS-CoV-2)		4 / 5
LEU A 638
LYS A 574
GLN A 573
LEU A 575
1.59A2.67
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.
3H5G_A_LEIA16_0
(COIL SER L16D-PEN)		7bv1 NSP12
(SARS-CoV-2)		4 / 6
LYS A 574
GLN A 573
LEU A 575
LEU A 638
1.49A2.73
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.
3H5G_B_LEIB16_0
(COIL SER L16D-PEN)		7bv1 NSP12
(SARS-CoV-2)		4 / 5
LEU A 638
LYS A 574
GLN A 573
LEU A 575
1.41A2.73
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.
3H5G_C_LEIC16_0
(COIL SER L16D-PEN)		7bv1 NSP12
(SARS-CoV-2)		4 / 6
LEU A 638
LYS A 574
GLN A 573
LEU A 575
1.71A2.73
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.
3H5G_C_LEIC16_0
(COIL SER L16D-PEN)		7bv2 NSP12
NSP7
(SARS-CoV-2)		4 / 6
LYS A 411
GLN C  19
LEU C  17
GLU C  23
1.66A2.73
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.
3H5G_B_LEIB16_0
(COIL SER L16D-PEN)		7bv2 NSP12
(SARS-CoV-2)		4 / 5
LEU A 638
LYS A 574
GLN A 573
LEU A 575
1.35A2.73
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.
3H5G_A_LEIA16_0
(COIL SER L16D-PEN)		7bv2 NSP12
(SARS-CoV-2)		4 / 6
LYS A 574
GLN A 573
LEU A 575
LEU A 638
1.26A2.73
None