 |
| PDB ID: 5r82 Macromolecule: 3C-LIKE PROTEINASE Source Organism: SARS-CoV-2 Gene names: 1a-1brep UniProt ID: P0DTD1 |
SIMILAR PATTERN OF AMINO ACIDS MAPPED TO PDBID '5r82'
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 through AutoDock Vina.| DrReposER ID / Desc. | Drug | 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. | 4ACB_C_DXCC1479_0 (TRANSLATIONELONGATION FACTORSELB) | Deoxycholic Acid | 4 / 5 | THR A 135ILE A 136GLU A 290PHE A 140 | 1.74A | 20.36 | 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. | 4BZ6_C_SHHC700_1 (HISTONE DEACETYLASE8) | Vorinostat | 5 / 12 | HIS A 41GLY A 146HIS A 163GLY A 174TYR A 161 | 1.64A | 20.00 | RZS A1001 (-3.6A)NoneNoneNoneNone | ||
| 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. | 4ACA_C_DXCC1479_0 (TRANSLATIONELONGATION FACTORSELB) | Deoxycholic Acid | 4 / 5 | THR A 135ILE A 136GLU A 290PHE A 140 | 1.61A | 20.36 | 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. | 5BMV_C_VLBC507_1 (TUBULIN BETA CHAINTUBULIN ALPHA-1BCHAIN) | Vinblastine | 4 / 6 | LYS A 102ASP A 176TYR A 37LEU A 32 | 1.74A | 20.65 | 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. | 5UBB_A_SAMA301_0 (ALPHA N-TERMINALPROTEINMETHYLTRANSFERASE 1B) | S-Adenosylmethionine | 5 / 12 | GLY A 29VAL A 35SER A 144LEU A 27HIS A 164 | 1.62A | 21.45 | 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. | 4X20_B_LOCB502_1 (TUBULIN BETA CHAIN) | Colchicine | 6 / 12 | LEU A 242LEU A 272ALA A 234ASN A 238VAL A 204ILE A 200 | 1.77A | 20.43 | 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. | 4QZT_A_RTLA201_1 (RETINOL-BINDINGPROTEIN 2) | Vitamin A | 3 / 3 | PHE A 291THR A 257LEU A 282 | 1.21A | 20.49 | 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. | 5IGJ_A_CTYA402_2 (MACROLIDE2'-PHOSPHOTRANSFERASE) | Clarithromycin | 4 / 5 | PRO A 132HIS A 246LEU A 208PHE A 294 | 1.67A | 21.08 | 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. | 1SG9_B_SAMB302_0 (HEMK PROTEIN) | S-Adenosylmethionine | 5 / 12 | PHE A 181ILE A 106GLY A 183GLU A 290ALA A 173 | 1.26A | 21.50 | 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. | 6BQG_A_ERMA1201_2 (5-HYDROXYTRYPTAMINERECEPTOR 2C,SOLUBLECYTOCHROME B562) | Ergotamine | 5 / 5 | VAL A 42THR A 26LEU A 87VAL A 35LEU A 177 | 1.69A | 20.18 | 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. | 3GWX_B_EPAB3_1 (PROTEIN (PEROXISOMEPROLIFERATORACTIVATED RECEPTOR(PPAR-DELTA))) | Icosapent | 5 / 12 | CYH A 22THR A 24THR A 25HIS A 41LEU A 27 | 1.36A | 21.84 | NoneNoneNoneRZS A1001 (-3.6A)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. | 2W98_A_P1ZA1351_1 (PROSTAGLANDINREDUCTASE 2) | Phenylbutazone | 5 / 10 | TYR A 209ILE A 259PHE A 219VAL A 204LEU A 208 | 1.67A | 23.87 | 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. | 5ZBD_A_TRPA501_0 (FLAVIN-DEPENDENTL-TRYPTOPHAN OXIDASEVIOA) | L-Tryptophan | 5 / 10 | ALA A 94LEU A 32TYR A 101ASP A 33GLY A 15 | 1.71A | 21.19 | NoneNoneNoneNoneDMS A1004 (-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. | 2BDM_A_TMIA501_1 (CYTOCHROME P450 2B4) | Bifonazole | 4 / 7 | SER A 62PHE A 66GLY A 23THR A 24 | 1.17A | 21.22 | 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. | 3RHW_A_IVMA348_0 (AVERMECTIN-SENSITIVEGLUTAMATE-GATEDCHLORIDE CHANNELGLUCL ALPHA) | Ivermectin | 5 / 12 | ILE A 106ILE A 136GLY A 109THR A 292PHE A 294 | 1.52A | 23.59 | 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. | 3FI0_P_TRPP1001_0 (TRYPTOPHANYL-TRNASYNTHETASE) | L-Tryptophan | 4 / 7 | GLN A 192VAL A 186ASP A 187GLN A 189 | 1.46A | 19.20 | DMS A1005 (-4.0A)NoneNoneDMS A1005 ( 3.6A) | ||
| 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. | 2BYO_A_LNLA1217_1 (LIPOPROTEIN LPPX) | Alpha-Linolenic Acid | 4 / 4 | VAL A 233LEU A 220ILE A 259LEU A 208 | 1.32A | 22.07 | 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. | 1UDU_A_CIAA1003_1 (CGMP-SPECIFIC3',5'-CYCLICPHOSPHODIESTERASE) | Tadalafil | 5 / 11 | SER A 267ILE A 200VAL A 204ALA A 206PHE A 230 | 1.25A | 23.63 | 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. | 4ZF8_A_MYTA502_1 (BIFUNCTIONALP-450/NADPH-P450REDUCTASE) | Metyrapone | 5 / 6 | LEU A 220ILE A 259ALA A 260THR A 224ALA A 266 | 1.72A | 20.77 | 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. | 3MZE_A_CFXA364_2 (D-ALANYL-D-ALANINECARBOXYPEPTIDASEDACA) | Cefoxitin | 3 / 3 | SER A 147SER A 144HIS A 164 | 1.15A | 21.84 | 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. | 3ADX_A_IMNA2_1 (PEROXISOMEPROLIFERATOR-ACTIVATED RECEPTOR GAMMA) | Indomethacin | 5 / 12 | CYH A 22HIS A 41TYR A 54LEU A 57LEU A 27 | 1.75A | 22.85 | NoneRZS A1001 (-3.6A)NoneNoneNone | ||
| 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. | 2FK8_A_SAMA302_1 (METHOXY MYCOLIC ACIDSYNTHASE 4) | S-Adenosylmethionine | 3 / 3 | SER A 158THR A 292GLN A 110 | 1.30A | 21.18 | 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. | 1ZZ1_B_SHHB2552_1 (HISTONEDEACETYLASE-LIKEAMIDOHYDROLASE) | Vorinostat | 5 / 12 | LEU A 58ILE A 43HIS A 164GLY A 179PHE A 66 | 1.54A | 21.48 | 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. | 5IZJ_G_AZ1G2_1 (CAMP-DEPENDENTPROTEIN KINASECATALYTIC SUBUNITALPHA47P-AZ1-DAR-DAR) | Azelaic Acid | 4 / 7 | GLY A 29GLY A 120SER A 121VAL A 20 | 1.04A | 18.63 | 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. | 3NY4_A_SMXA309_1 (BETA-LACTAMASE) | Cefamandole | 4 / 5 | ARG A 131THR A 199GLU A 288GLU A 290 | 1.66A | 23.21 | 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. | 3V5V_A_ACTA511_0 (UDP-N-ACETYLGLUCOSAMINE1-CARBOXYVINYLTRANSFERASE) | Acetic acid | 4 / 4 | ASN A 214PHE A 3SER A 1GLN A 299 | 1.54A | 22.74 | 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. | 4EJG_B_NCTB501_1 (CYTOCHROME P450 2A13) | Nicotine | 4 / 8 | ASN A 221ALA A 266LEU A 205LEU A 208 | 1.02A | 19.07 | 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. | 2ZMB_A_PXBA692_1 (LACTOTRANSFERRIN) | Parecoxib | 3 / 3 | PRO A 52GLU A 55TYR A 54 | 1.40A | 23.63 | 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. | 3RIF_A_IVMA403_0 (AVERMECTIN-SENSITIVEGLUTAMATE-GATEDCHLORIDE CHANNELGLUCL ALPHA) | Ivermectin | 5 / 12 | ILE A 106ILE A 136GLY A 109THR A 292PHE A 294 | 1.51A | 23.59 | 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. | 4EJG_C_NCTC501_1 (CYTOCHROME P450 2A13) | Nicotine | 4 / 7 | ASN A 221ALA A 266LEU A 205LEU A 208 | 1.05A | 19.07 | 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. | 4XLI_A_1N1A601_1 (NON-SPECIFICPROTEIN-TYROSINEKINASE) | Dasatinib | 6 / 12 | LEU A 250VAL A 212THR A 257MET A 264LEU A 208ALA A 211 | 1.72A | 21.05 | 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. | 5LF3_K_BO2K305_1 (PROTEASOME SUBUNITBETA TYPE-5PROTEASOME SUBUNITBETA TYPE-1) | Bortezomib | 5 / 11 | LYS A 137GLY A 109ALA A 129TYR A 239ASP A 295 | 1.49A | 20.3423.59 | NoneNoneNoneNoneDMS A1003 ( 4.5A) | ||
| 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. | 6MD4_A_BRLA501_0 (PEROXISOMEPROLIFERATOR-ACTIVATED RECEPTOR GAMMA) | Rosiglitazone | 5 / 12 | GLY A 23CYH A 22HIS A 41TYR A 54LEU A 57 | 1.69A | 22.74 | NoneNoneRZS A1001 (-3.6A)NoneNone | ||
| 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. | 2NYR_B_SVRB401_2 (NAD-DEPENDENTDEACETYLASESIRTUIN-5) | Suramin | 4 / 6 | GLN A 83ASN A 84ASN A 63LEU A 89 | 1.51A | 21.78 | 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. | 4OKX_A_198A1002_2 (ANDROGEN RECEPTOR) | Bicalutamide | 4 / 6 | LEU A 282ASN A 214MET A 276LEU A 208 | 1.43A | 20.25 | 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. | 1SG9_C_SAMC303_0 (HEMK PROTEIN) | S-Adenosylmethionine | 5 / 12 | PHE A 181ILE A 106GLY A 183GLU A 290ALA A 173 | 1.23A | 21.50 | 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. | 4IB4_A_ERMA2001_1 (CHIMERA PROTEIN OFHUMAN5-HYDROXYTRYPTAMINERECEPTOR 2B AND E.COLI SOLUBLECYTOCHROME B562) | Ergotamine | 5 / 12 | LEU A 27VAL A 20MET A 162ALA A 173PHE A 181 | 1.49A | 21.30 | 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. | 4LXZ_C_SHHC406_1 (HISTONE DEACETYLASE2) | Vorinostat | 5 / 12 | HIS A 41GLY A 146HIS A 163GLY A 174TYR A 161 | 1.60A | 22.34 | RZS A1001 (-3.6A)NoneNoneNoneNone | ||
| 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. | 5VOO_D_C2FD3001_0 (5-METHYLTETRAHYDROFOLATE HOMOCYSTEINES-METHYLTRANSFERASE) | Levomefolic acid | 5 / 12 | GLY A 174VAL A 35LEU A 32GLY A 29PHE A 140 | 1.48A | 22.26 | 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. | 2DTJ_A_THRA401_0 (ASPARTOKINASE) | L-Threonine | 4 / 8 | ASP A 295GLY A 109ALA A 129GLN A 127 | 1.15A | 20.57 | DMS A1003 ( 4.5A)NoneNoneDMS A1003 (-3.4A) | ||
| 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. | 3GVU_A_STIA1002_1 (TYROSINE-PROTEINKINASE ABL2) | Imatinib | 5 / 8 | ALA A 194LEU A 167ALA A 173GLY A 183PRO A 184 | 1.64A | 21.83 | NoneDMS A1005 ( 4.8A)NoneNoneNone | ||
| 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. | 3D20_A_017A201_1 (HIV-1 PROTEASE) | Darunavir | 5 / 12 | LEU A 32GLY A 29VAL A 91GLY A 71PRO A 96 | 1.32A | 16.26 | NoneNoneNoneDMS A1004 ( 4.5A)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. | 4OKW_A_198A1001_2 (ANDROGEN RECEPTOR) | Bicalutamide | 4 / 7 | LEU A 220MET A 276LEU A 268ILE A 259 | 1.30A | 20.25 | 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. | 3GCZ_A_SAMA4633_0 (POLYPROTEIN) | S-Adenosylmethionine | 5 / 12 | SER A 1GLY A 2GLY A 215LEU A 220ILE A 281 | 1.22A | 22.16 | 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. | 6MA7_A_TPFA602_0 (CYTOCHROME P450 3A4) | Fluconazole | 4 / 7 | SER A 267THR A 257ILE A 213ALA A 211 | 1.24A | 21.27 | 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. | 4AC9_C_DXCC1479_0 (MJ0495-LIKE PROTEIN) | Deoxycholic Acid | 4 / 5 | THR A 135ILE A 136GLU A 290PHE A 140 | 1.62A | 20.36 | 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. | 4EB6_C_VLBC503_1 (TUBULIN BETA CHAINTUBULIN ALPHA CHAIN) | Vinblastine | 5 / 12 | VAL A 204PRO A 293ILE A 259VAL A 212ILE A 213 | 1.26A | 20.8620.89 | 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. | 1NV8_B_SAMB301_0 (HEMK PROTEIN) | S-Adenosylmethionine | 5 / 12 | PHE A 181ILE A 106GLY A 183GLU A 290ALA A 173 | 1.19A | 21.50 | 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. | 2OIP_C_MTXC613_1 (CHAIN A, CRYSTALSTRUCTURE OF DHFR) | Methotrexate | 5 / 12 | VAL A 233LEU A 271SER A 267THR A 199LEU A 205 | 1.47A | 21.07 | 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. | 5Y9M_A_NIOA401_1 (CASEIN KINASE IISUBUNIT ALPHA') | Niacin | 4 / 8 | LEU A 167VAL A 171LYS A 137ASP A 197 | 1.18A | 21.35 | DMS A1005 ( 4.8A)NoneNoneNone | ||
| 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. | 2BDM_A_TMIA503_1 (CYTOCHROME P450 2B4) | Bifonazole | 4 / 8 | LEU A 32VAL A 18VAL A 148VAL A 157 | 1.11A | 21.22 | 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. | 1V8B_C_ADNC2502_2 (ADENOSYLHOMOCYSTEINASE) | Adenosine | 3 / 3 | GLU A 240THR A 199LEU A 268 | 0.81A | 19.96 | 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. | 3N23_C_OBNC1_1 (SODIUM/POTASSIUM-TRANSPORTING ATPASESUBUNIT ALPHA-1) | Ouabain | 5 / 11 | GLN A 110ASP A 289ASN A 203ALA A 234THR A 199 | 1.51A | 14.14 | 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. | 3BGR_A_T27A556_1 (REVERSETRANSCRIPTASE/RIBONUCLEASE HP51 RT) | Rilpivirine | 5 / 11 | ASN A 203TYR A 209LEU A 268TYR A 239GLU A 288 | 1.75A | 17.7220.63 | 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. | 4H1N_A_CGEA505_1 (CYTOCHROME P450 2B4) | Clopidogrel | 5 / 11 | ILE A 136ILE A 106PHE A 8THR A 292ILE A 200 | 1.30A | 21.73 | NoneNoneDMS A1003 (-3.7A)NoneNone | ||
| 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. | 1DLS_A_MTXA188_1 (DIHYDROFOLATEREDUCTASE) | Methotrexate | 5 / 12 | ILE A 200PHE A 291GLN A 127SER A 284TYR A 239 | 1.47A | 17.55 | NoneNoneDMS A1003 (-3.4A)NoneNone | ||
| 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. | 5KC0_A_RBFA303_2 (RIBOFLAVINTRANSPORTER RIBU) | Riboflavin | 3 / 3 | LYS A 88LEU A 75ILE A 78 | 1.10A | 22.19 | 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. | 1DRF_A_FOLA187_0 (DIHYDROFOLATEREDUCTASE) | Folic Acid | 6 / 12 | ILE A 200PHE A 291ARG A 298GLN A 127SER A 284TYR A 239 | 1.64A | 17.82 | NoneNoneDMS A1003 (-3.8A)DMS A1003 (-3.4A)NoneNone | ||
| 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. | 1BDW_A_DVAA6_0 (GRAMICIDIN A) | L-Valine | 3 / 3 | ALA A 94VAL A 35TRP A 31 | 1.60A | 4.57 | 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. | 3KEE_B_30BB500_1 (GENOME POLYPROTEIN) | Simeprevir | 5 / 12 | GLN A 189VAL A 171PHE A 185ALA A 193ALA A 194 | 1.23A | 23.55 | DMS A1005 ( 3.6A)NoneNoneNoneNone | ||
| 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. | 3HJ3_C_MTXC613_1 (CHAIN A, CRYSTALSTRUCTURE OF DHFR) | Methotrexate | 5 / 12 | VAL A 233LEU A 271SER A 267THR A 199LEU A 205 | 1.50A | 20.69 | 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. | 5KIR_B_RCXB601_2 (PROSTAGLANDIN G/HSYNTHASE 2) | Rofecoxib | 4 / 4 | LEU A 208ARG A 217ILE A 281PHE A 219 | 1.47A | 19.66 | 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. | 1GTN_O_TRPO81_0 (TRP RNA-BINDINGATTENUATION PROTEIN) | L-Tryptophan | 5 / 10 | ALA A 194HIS A 172THR A 135THR A 169ALA A 193 | 1.66A | 13.04 | 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. | 4ODO_A_FK5A205_1 (PEPTIDYL-PROLYLCIS-TRANS ISOMERASESLYD) | Tacrolimus | 5 / 10 | LEU A 268LEU A 262LEU A 227LEU A 242LEU A 272 | 1.35A | 19.27 | 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. | 3N23_A_OBNA1_1 (SODIUM/POTASSIUM-TRANSPORTING ATPASESUBUNIT ALPHA-1) | Ouabain | 5 / 11 | GLN A 110ASP A 289ASN A 203ALA A 234THR A 199 | 1.51A | 14.14 | 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. | 3RIA_A_IVMA348_0 (AVERMECTIN-SENSITIVEGLUTAMATE-GATEDCHLORIDE CHANNELGLUCL ALPHA) | Ivermectin | 5 / 12 | ILE A 136GLY A 109THR A 292PHE A 294ILE A 106 | 1.51A | 23.59 | 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. | 5JQ7_B_T0RB705_1 (ENVELOPEGLYCOPROTEIN1,ENVELOPEGLYCOPROTEIN1,ENVELOPEGLYCOPROTEIN 1ENVELOPEGLYCOPROTEIN 2) | Toremifene | 4 / 7 | LEU A 205GLU A 270ALA A 266LEU A 272 | 1.05A | 21.41 | 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. | 1HRK_B_CHDB2501_0 (FERROCHELATASE) | Cholic Acid | 5 / 12 | LEU A 30MET A 17ILE A 136HIS A 164VAL A 20 | 1.67A | 21.28 | 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. | 3UPR_C_1KXC277_2 (HLA CLASS IHISTOCOMPATIBILITYANTIGEN, B-57 ALPHACHAINPEP-V) | Abacavir | 3 / 3 | ILE A 78LEU A 75VAL A 73 | 0.94A | 4.15 | 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. | 4JEC_B_478B401_2 (HIV-1 PROTEASE) | Amprenavir | 5 / 12 | LEU A 32GLY A 29VAL A 91GLY A 71PRO A 96 | 1.21A | 15.62 | NoneNoneNoneDMS A1004 ( 4.5A)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. | 3NU5_B_478B401_1 (PROTEASE) | Amprenavir | 5 / 12 | LEU A 32GLY A 29VAL A 91GLY A 71PRO A 96 | 1.32A | 17.67 | NoneNoneNoneDMS A1004 ( 4.5A)None |