Ligand ID: BFQ


Drugbank ID:
DB00710
(Ibandronate)


Indication:
For the treatment and prevention of osteoporosis in postmenopausal women.

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

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'BFQ' 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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		6lxt SPIKE PROTEIN S2
(SARS-CoV-2)		4 / 8
SER E 974
LEU E1166
ASP E1165
ASP A1165
1.47A18.84
None
None
ZN  A1304 (-2.4A)
ZN  A1304 (-2.7A)
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		6m71 NSP12
(SARS-CoV-2)		4 / 8
SER A 239
LEU A 240
ASP A 465
ARG A 132
1.76A15.95
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.
2F94_F_BFQF9001_1
(FARNESYL DIPHOSPHATE
SYNTHASE)		6m71 NSP12
(SARS-CoV-2)		5 / 12
ASP A 684
ARG A 631
THR A 540
THR A 538
GLN A 661
1.59A17.68
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		6m71 NSP12
(SARS-CoV-2)		4 / 8
LEU A 663
ASP A 684
ARG A 631
GLN A 661
1.52A15.95
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		6m71 NSP7
(SARS-CoV-2)		4 / 8
SER C  10
LEU C  40
MET C  52
LYS C  51
1.64A17.48
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		6wqd NSP7
(SARS-CoV-2)		4 / 8
SER C  10
LEU C  40
MET C  52
LYS C  51
1.46A17.13
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.
2F94_F_BFQF9001_1
(FARNESYL DIPHOSPHATE
SYNTHASE)		6wrh PEPTIDASE C16
(SARS-CoV-2)		5 / 12
LEU A 290
THR A 281
LYS A 279
THR A 277
GLN A 122
1.74A22.28
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		6yhu REPLICASE
POLYPROTEIN 1A
(SARS-CoV-2)		4 / 8
SER A  10
LEU A  40
MET A  52
LYS A  51
1.56A17.39
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		6yhu REPLICASE
POLYPROTEIN 1A
(SARS-CoV-2)		4 / 8
SER C  10
LEU C  40
MET C  52
LYS C  51
1.57A17.39
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		7btf NSP7
(SARS-CoV-2)		4 / 8
SER C  10
LEU C  40
MET C  52
LYS C  51
1.64A17.48
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.
2F94_F_BFQF9001_1
(FARNESYL DIPHOSPHATE
SYNTHASE)		7btf NSP12
(SARS-CoV-2)		5 / 12
ASP A 684
ARG A 631
THR A 540
THR A 538
GLN A 661
1.56A17.68
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		7btf NSP12
(SARS-CoV-2)		4 / 8
SER A 239
LEU A 240
ASP A 465
ARG A 132
1.51A15.95
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.
2F94_F_BFQF9001_1
(FARNESYL DIPHOSPHATE
SYNTHASE)		7bv1 NSP12
(SARS-CoV-2)		5 / 12
ASP A 684
ARG A 631
THR A 540
THR A 538
GLN A 661
1.49A18.21
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		7bv2 NSP7
(SARS-CoV-2)		4 / 8
SER C  10
LEU C  40
MET C  52
LYS C  51
1.68A17.06
None