Ligand ID: IZP


Drugbank ID:
DB01050
(Ibuprofen)


Indication:
For symptomatic treatment of rheumatoid arthritis, juvenile rheumatoid arthritis and osteoarthritis. May be used to treat mild to moderate pain and for the management of dysmenorrhea. May be used to reduce fever. Has been used with some success for treating ankylosing spondylitis, gout and psoriatic arthritis. May reduce pain, fever and inflammation of pericarditis. May be used IV with opiates to relieve moderate to severe pain. Ibuprofen lysine may be used IV to treat patent ductus arteriosus (PDA) in premature neonates.

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

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'IZP' 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.
3VM4_A_IZPA1_1
(FATTY ACID
ALPHA-HYDROXYLASE)		1q2w 3C-LIKE PROTEASE
(SARSr-CoV)		4 / 5
LEU B 227
PHE B 230
PRO B 241
ALA B 234
1.80A20.38
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		1uj1 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
ASP A  56
ARG A  60
ILE A  43
CYH A  44
ARG A  40
1.67A19.40
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.
3VM4_A_IZPA1_1
(FATTY ACID
ALPHA-HYDROXYLASE)		2a5a 3C-LIKE PEPTIDASE
(SARSr-CoV)		4 / 5
LEU A 227
PHE A 230
PRO A 241
ALA A 234
1.76A20.19
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.
3VM4_A_IZPA1_1
(FATTY ACID
ALPHA-HYDROXYLASE)		2a5k 3C-LIKE PEPTIDASE
(SARSr-CoV)		4 / 5
LEU B 227
PHE B 230
PRO B 241
ALA B 234
1.73A20.10
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.
3VM4_A_IZPA1_1
(FATTY ACID
ALPHA-HYDROXYLASE)		2alv REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		4 / 5
LEU A 227
PHE A 230
PRO A 241
ALA A 234
1.76A21.07
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		2gt8 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
ASP A  56
ARG A  60
ILE A  43
CYH A  44
ARG A  40
1.71A19.00
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		3ea7 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
ASP A  56
ARG A  60
ILE A  43
CYH A  44
ARG A  40
1.80A18.95
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.
3VM4_A_IZPA1_1
(FATTY ACID
ALPHA-HYDROXYLASE)		3eaj 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 5
LEU B 227
PHE B 230
PRO B 241
ALA B 234
1.80A19.57
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.
4JTR_B_IZPB401_1
(ALDO-KETO REDUCTASE
FAMILY 1 MEMBER C2)		3i6k HLA, A-2
(Homo
sapiens)		4 / 6
TYR A 123
VAL A  95
TYR A 116
HIS A  74
1.52A20.28
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		3m3v 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
ASP B  56
ARG B  60
ILE B  43
CYH B  44
ARG B  40
1.76A18.83
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.
3VM4_A_IZPA1_1
(FATTY ACID
ALPHA-HYDROXYLASE)		4hi3 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 5
LEU A 227
PHE A 230
PRO A 241
ALA A 234
1.72A20.47
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.
3VM4_A_IZPA1_1
(FATTY ACID
ALPHA-HYDROXYLASE)		4mds 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 5
LEU A 227
PHE A 230
PRO A 241
ALA A 234
1.78A20.91
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		4mds 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
ASP A  56
ARG A  60
ILE A  43
CYH A  44
ARG A  40
1.72A19.14
None
None
None
None
DMS  A 403 ( 4.2A)
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.
3VM4_A_IZPA1_1
(FATTY ACID
ALPHA-HYDROXYLASE)		4tww 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 5
LEU B 227
PHE B 230
PRO B 241
ALA B 234
1.71A20.38
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.
4JTR_B_IZPB401_1
(ALDO-KETO REDUCTASE
FAMILY 1 MEMBER C2)		5c8t GUANINE-N7
METHYLTRANSFERASE
(SARSr-CoV)		4 / 6
VAL D 341
TYR B 361
HIS D 314
TRP D 385
1.77A22.39
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.
3P6G_A_IZPA133_1
(FATTY ACID-BINDING
PROTEIN, ADIPOCYTE)		5c8u GUANINE-N7
METHYLTRANSFERASE
NSP10
(SARSr-CoV)		5 / 12
PHE C  16
PRO D  70
ARG D 205
VAL C  21
TYR D 237
1.80A21.02
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.
3R8G_A_IZPA409_1
(ALDO-KETO REDUCTASE
FAMILY 1 MEMBER C3)		5nfy POLYPROTEIN 1AB
(SARS-COV
Frankfurt
1)		5 / 9
LEU C 508
ASN C 388
TYR C 392
PHE C 431
PRO C 429
1.76A20.71
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.
3VM4_A_IZPA1_1
(FATTY ACID
ALPHA-HYDROXYLASE)		5x58 SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		4 / 5
LEU C 898
PHE B1071
PRO B1061
ALA B1062
1.74A14.96
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.
4JTR_B_IZPB401_1
(ALDO-KETO REDUCTASE
FAMILY 1 MEMBER C2)		5x5f S PROTEIN
(MERS-CoV)		4 / 6
TYR A 361
VAL A 356
TYR A 663
HIS A 348
1.77A13.13
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.
3VM4_A_IZPA1_1
(FATTY ACID
ALPHA-HYDROXYLASE)		5xlr SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 5
LEU C 898
PHE A1071
PRO A1061
ALA A1062
1.59A15.45
LEU  C 898 ( 0.5A)
PHE  A1071 ( 1.3A)
PRO  A1061 ( 1.1A)
ALA  A1062 ( 0.0A)
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.
3R8G_A_IZPA409_1
(ALDO-KETO REDUCTASE
FAMILY 1 MEMBER C3)		6acg SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 9
MET C 882
ASN A 692
PHE A1079
PHE A1077
PRO A1061
1.71A13.75
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.
4JTR_B_IZPB401_1
(ALDO-KETO REDUCTASE
FAMILY 1 MEMBER C2)		6acj ACE2
(Homo
sapiens)		4 / 6
TYR D 183
VAL D 506
TYR D 180
TRP D 203
1.73A21.51
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.
3R8G_A_IZPA409_1
(ALDO-KETO REDUCTASE
FAMILY 1 MEMBER C3)		6crw SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 9
LEU A 499
TYR A 352
ASN A 381
PHE A 379
PRO B 223
1.75A14.32
None