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-RELATED PROTEINS ONLY

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)		1qz8 POLYPROTEIN 1AB
(SARSr-CoV)		4 / 8
ASP B  26
ASP B  25
ARG B  55
MET B  12
1.46A15.88
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)		1wof 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 8
SER B 139
LEU A  -2
MET A   6
LYS A   5
1.62A22.06
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		1x7q BETA-2-MICROGLOBULIN
HLA, A-11
(Homo
sapiens)		4 / 8
SER B  55
LEU B  54
ASP B  53
GLN A  32
1.48A13.86
GOL  A5003 ( 4.6A)
None
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		2ahm REPLICASE
POLYPROTEIN 1AB,
HEAVY CHAIN
REPLICASE
POLYPROTEIN 1AB,
LIGHT CHAIN
(SARSr-CoV)		4 / 8
ASP D  43
ARG E  85
MET G  60
GLN G  61
1.51A16.08
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)		2beq SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 8
SER E1178
LEU E1179
ASP F1181
GLN F1183
1.67A9.56
None
None
ACE  B 913 ( 3.7A)
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)		2fe8 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
LEU A 291
THR A 282
LYS A 280
THR A 278
GLN A 123
1.78A21.56
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		2fe8 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		4 / 8
LEU A  59
ASP A  77
ARG B  66
MET A  85
1.57A22.61
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)		2gdt NSP1 (EC 3.4.22.-)
P65 HOMOLOG
LEADER PROTEIN
(SARSr)		4 / 8
SER A  67
LEU A  66
ASP A  64
ASP A  64
1.33A18.06
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		2gdt NSP1 (EC 3.4.22.-)
P65 HOMOLOG
LEADER PROTEIN
(SARSr)		4 / 8
SER A  67
ASP A  64
ASP A  64
ARG A  62
1.11A18.06
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		2gdt NSP1 (EC 3.4.22.-)
P65 HOMOLOG
LEADER PROTEIN
(SARSr)		4 / 8
SER A  67
LEU A  66
ASP A  64
LYS A  61
1.29A18.06
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		2gdt NSP1 (EC 3.4.22.-)
P65 HOMOLOG
LEADER PROTEIN
(SARSr)		4 / 8
SER A  67
LEU A  66
ASP A  64
ARG A  62
1.43A18.06
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		2ghw ANTI-SCFV ANTIBODY,
80R
(Homo
sapiens)		4 / 8
LEU D 210
ASP D 214
GLN D 169
LYS D 171
1.59A21.82
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)		2gri NSP3
(SARSr)		4 / 8
SER A  70
LEU A  73
ASP A  71
ARG A  31
1.32A14.68
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.
2F94_F_BFQF9001_1
(FARNESYL DIPHOSPHATE
SYNTHASE)		2h85 PUTATIVE ORF1AB
POLYPROTEIN
(SARSr-CoV)		5 / 12
LEU A 200
ASP A 199
ASP A 202
TYR A 278
ASP A 296
1.77A21.77
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)		2jw8 NUCLEOCAPSID PROTEIN
(SARSr-CoV)		4 / 8
LEU B 340
ASP B 341
ASP B 344
GLN B 307
1.44A19.06
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.
2F94_F_BFQF9001_1
(FARNESYL DIPHOSPHATE
SYNTHASE)		2rhb URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		5 / 12
LEU B 200
ASP B 199
ASP B 202
TYR B 278
ASP B 296
1.58A21.45
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)		3bgf F26G19 FAB
(Mus
musculus)		4 / 8
LEU L  78
ASP L  82
GLN L  37
LYS L  39
1.78A22.83
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)		3d0h ACE2
SPIKE GLYCOPROTEIN
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		5 / 12
LEU F 472
THR B  27
THR B  31
TYR F 475
GLN B  76
1.70A20.38
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)		3d0i ACE2
SPIKE GLYCOPROTEIN
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		5 / 12
LEU F 472
THR B  27
THR B  31
TYR F 475
GLN B  76
1.74A20.38
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)		3i6g BETA-2-MICROGLOBULIN
HLA, A-2
(Homo
sapiens)		4 / 8
SER B  55
LEU B  54
ASP B  53
GLN A  32
1.47A14.18
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)		4ovz PAPAIN-LIKE
PROTEINASE
(SARS-COV
Urbani)		5 / 12
LEU A 291
THR A 282
LYS A 280
THR A 278
GLN A 123
1.73A22.04
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)		5tl6 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
LEU D 291
THR D 282
LYS D 280
THR D 278
GLN D 123
1.77A22.13
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		5tl6 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		4 / 8
SER D  61
LEU D  65
ASP D  62
ASP D  63
1.60A22.83
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)		5x5b SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		5 / 12
LEU B 448
ASP B 454
ARG B 444
GLN C 112
THR C 229
1.73A14.91
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)		5x5b SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		4 / 8
LEU B 448
ASP B 454
ARG B 444
GLN C 112
1.50A12.77
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)		5x5f S PROTEIN
(MERS-CoV)		4 / 8
SER A 440
LEU A 441
ASP A 444
GLN B 261
1.70A12.60
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		5xlr SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 8
SER A 561
LEU A 571
ASP A 560
ASP A 554
1.38A13.00
SER  A 561 ( 0.0A)
LEU  A 571 ( 0.6A)
ASP  A 560 ( 0.5A)
ASP  A 554 ( 0.5A)
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)		6acg SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 8
SER B 561
LEU B 571
ASP B 560
ASP B 554
1.61A13.34
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)		6ack ACE2
(Homo
sapiens)		4 / 8
SER D  44
LEU D 351
ASP D 350
ASP D 382
1.76A19.97
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		6crx SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		4 / 8
SER B 556
ARG C  48
GLN C 818
LYS C 946
1.78A12.94
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)		6cs0 SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 12
ASP A 171
ARG A 183
THR A 247
THR A 236
GLN A 147
1.43A15.23
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)		6jyt HELICASE
(SARSr-CoV)		5 / 12
LEU A 122
ASP A 119
THR A 137
ASP B 113
LYS B 414
1.70A20.16
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)		6jyt HELICASE
(SARSr-CoV)		4 / 8
LEU A 280
ASP A 435
GLN A 275
LYS A 271
1.62A20.13
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		6m17 SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		4 / 8
SER C 106
LEU C  96
ASP C  12
ARG C  95
1.72A17.65
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)		6m18 ACE2
(Homo
sapiens)		4 / 8
SER B  44
LEU B 351
ARG B 357
GLN B  42
1.57A16.15
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.
2F94_F_BFQF9001_1
(FARNESYL DIPHOSPHATE
SYNTHASE)		6nur NSP12
(SARSr-CoV)		5 / 12
ASP A 684
ARG A 631
THR A 540
THR A 538
GLN A 661
1.56A17.45
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)		6nur NSP7
(SARSr-CoV)		4 / 8
SER C  10
LEU C  40
MET C  52
LYS C  51
1.62A16.78
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)		6nus NSP12
(SARSr-CoV)		4 / 8
LEU A 663
ASP A 684
ARG A 631
GLN A 661
1.19A16.06
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.
4UMJ_A_BFQA1297_1
(GERANYLTRANSTRANSFER
ASE)		6vw1 ACE2
(Homo
sapiens)		4 / 8
SER B  44
LEU B 351
ARG B 357
GLN B  42
1.70A20.40
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)		6w41 CR3022 FAB LIGHT
CHAIN
(Homo
sapiens)		4 / 8
LEU L  78
ASP L  82
GLN L  37
LYS L  39
1.39A18.82
None
None
SO4  L 302 ( 4.8A)
SO4  L 302 (-3.2A)
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)		6yla HEAVY CHAIN
(Homo
sapiens)		4 / 8
SER B  25
MET B   2
GLN B   3
LYS B   0
1.76A19.67
None
None
None
MLI  B 303 (-4.6A)