Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T68706 | Target Info | |||
| Target Name | Dibasic-processing enzyme (Furin) | ||||
| Synonyms | Paired basic amino acid residuecleaving enzyme; Paired basic amino acid residue-cleaving enzyme; PCSK3; PACE; FUR; Dibasicprocessing enzyme | ||||
| Target Type | Preclinical Target | ||||
| Gene Name | FURIN | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: (1-{[2-(3,5-Dichlorophenyl)-6-{[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy}pyridin-4-yl]methyl}piperidin-4-yl)acetic acid | Ligand Info | |||||
| Structure Description | X-ray structure of Furin bound to BOS-318, a small molecule inhibitor | PDB:7LCU | ||||
| Method | X-ray diffraction | Resolution | 1.24 Å | Mutation | No | [1] |
| PDB Sequence |
YQEPTDPKFP
119 QQWYLSGVTQ129 RDLNVKAAWA139 QGYTGHGIVV149 SILDDGIEKN159 HPDLAGNYDP 169 GASFDVNDQD179 PDPQPRYTQM189 NDNRHGTRCA199 GEVAAVANNG209 VCGVGVAYNA 219 RIGGVRMLDG229 EVTDAVEARS239 LGLNPNHIHI249 YSASWGPEDD259 GKTVDGPARL 269 AEEAFFRGVS279 QGRGGLGSIF289 VWASGNGGRE299 HDSCNCDGYT309 NSIYTLSISS 319 ATQFGNVPWY329 SEACSSTLAT339 TYSSGNQNEK349 QIVTTDLRQK359 CTESHTGTSA 369 SAPLAAGIIA379 LTLEANKDLT389 WRDMQHLVVQ399 TSKPAHLNAN409 DWATNGVGRK 419 VSHSYGYGLL429 DAGAMVALAQ439 DWTTVAPQRK449 CIIDILTEPK459 DIGKRLEVRK 469 TVTACLGEPN479 HITRLEHAQA489 RLTLSYNRRG499 DLAIHLVSPM509 GTRSTLLAAR 519 PHDYSADGFN529 DWAFMTTHSW539 DEDPSGEWVL549 EIENTSEANN559 YGTLTKFTLV 569 LYGTAGENLY579
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LEU152
3.171
ASP153
4.470
ASP154
4.801
ASP191
3.520
HIS194
2.767
MET226
3.530
LEU227
3.274
VAL231
2.757
THR232
3.411
ASP233
2.827
GLU236
2.615
LEU240
3.700
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| Ligand Name: 1-[(1R,2R,4S,5S)-2,4-bis(4-carbamimidamidophenoxy)-5-[(4-carbamimidamidophenyl)amino]cyclohexyl]guanidine | Ligand Info | |||||
| Structure Description | Xray structure of human furin bound with the 2,5-dideoxystreptamine derived small molecule inhibitor 1n | PDB:5MIM | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
VYQEPTDPKF
118 PQQWYLSGVT128 QRDLNVKAAW138 AQGYTGHGIV148 VSILDDGIEK158 NHPDLAGNYD 168 PGASFDVNDQ178 DPDPQPRYTQ188 MNDNRHGTRC198 AGEVAAVANN208 GVCGVGVAYN 218 ARIGGVRMLD228 GEVTDAVEAR238 SLGLNPNHIH248 IYSASWGPED258 DGKTVDGPAR 268 LAEEAFFRGV278 SQGRGGLGSI288 FVWASGNGGR298 EHDSCNCDGY308 TNSIYTLSIS 318 SATQFGNVPW328 YSEACSSTLA338 TTYSSGNQNE348 KQIVTTDLRQ358 KCTESHTGTS 368 ASAPLAAGII378 ALTLEANKNL388 TWRDMQHLVV398 QTSKPAHLNA408 NDWATNGVGR 418 KVSHSYGYGL428 LDAGAMVALA438 QNWTTVAPQR448 KCIIDILTEP458 KDIGKRLEVR 468 KTVTACLGEP478 NHITRLEHAQ488 ARLTLSYNRR498 GDLAIHLVSP508 MGTRSTLLAA 518 RPHDYSADGF528 NDWAFMTTHS538 WDEDPSGEWV548 LEIENTSEAN558 NYGTLTKFTL 568 VLYGTASGSL578 VPR
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ASP153
2.922
ASP154
3.728
ASP177
4.923
ARG185
3.526
ASP191
3.378
ASN192
2.886
HIS194
3.353
CYS198
3.619
ARG225
4.027
LEU227
3.580
ASP228
3.180
GLY229
3.218
|
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| Ligand Name: 2-[4-(Azaniumylmethyl)phenyl]acetate | Ligand Info | |||||
| Structure Description | X-ray structure of furin in complex with the cyclic inhibitor c[glutaryl-BVK-Lys-Arg-Arg-Tle-Lys]-4-Amba | PDB:6HZC | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| PDB Sequence |
VYQEPTDPKF
118 PQQWYLSGVT128 QRDLNVKAAW138 AQGYTGHGIV148 VSILDDGIEK158 NHPDLAGNYD 168 PGASFDVNDQ178 DPDPQPRYTQ188 MNDNRHGTRC198 AGEVAAVANN208 GVCGVGVAYN 218 ARIGGVRMLD228 GEVTDAVEAR238 SLGLNPNHIH248 IYSASWGPED258 DGKTVDGPAR 268 LAEEAFFRGV278 SQGRGGLGSI288 FVWASGNGGR298 EHDSCNCDGY308 TNSIYTLSIS 318 SATQFGNVPW328 YSEACSSTLA338 TTYSSGNQNE348 KQIVTTDLRQ358 KCTESHTGTS 368 ASAPLAAGII378 ALTLEANKNL388 TWRDMQHLVV398 QTSKPAHLNA408 NDWATNGVGR 418 KVSHSYGYGL428 LDAGAMVALA438 QNWTTVAPQR448 KCIIDILTEP458 KDIGKRLEVR 468 KTVTACLGEP478 NHITRLEHAQ488 ARLTLSYNRR498 GDLAIHLVSP508 MGTRSTLLAA 518 RPHDYSADGF528 NDWAFMTTHS538 WDEDPSGEWV548 LEIENTSEAN558 NYGTLTKFTL 568 VLYGTASGSL578 VPR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BVK or .BVK2 or .BVK3 or :3BVK;style chemicals stick;color identity;select .A:191 or .A:229; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(Aminomethyl)benzenecarboximidamide | Ligand Info | |||||
| Structure Description | X-ray structure of furin in complex with the cyclic peptide c[glutaryl-Arg-Arg-Lys]-Arg-4-Amba | PDB:6HZA | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| PDB Sequence |
VYQEPTDPKF
118 PQQWYLSGVT128 QRDLNVKAAW138 AQGYTGHGIV148 VSILDDGIEK158 NHPDLAGNYD 168 PGASFDVNDQ178 DPDPQPRYTQ188 MNDNRHGTRC198 AGEVAAVANN208 GVCGVGVAYN 218 ARIGGVRMLD228 GEVTDAVEAR238 SLGLNPNHIH248 IYSASWGPED258 DGKTVDGPAR 268 LAEEAFFRGV278 SQGRGGLGSI288 FVWASGNGGR298 EHDSCNCDGY308 TNSIYTLSIS 318 SATQFGNVPW328 YSEACSSTLA338 TTYSSGNQNE348 KQIVTTDLRQ358 KCTESHTGTS 368 ASAPLAAGII378 ALTLEANKNL388 TWRDMQHLVV398 QTSKPAHLNA408 NDWATNGVGR 418 KVSHSYGYGL428 LDAGAMVALA438 QNWTTVAPQR448 KCIIDILTEP458 KDIGKRLEVR 468 KTVTACLGEP478 NHITRLEHAQ488 ARLTLSYNRR498 GDLAIHLVSP508 MGTRSTLLAA 518 RPHDYSADGF528 NDWAFMTTHS538 WDEDPSGEWV548 LEIENTSEAN558 NYGTLTKFTL 568 VLYGTASGSL578 VPR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .00S or .00S2 or .00S3 or :300S;style chemicals stick;color identity;select .A:194 or .A:253 or .A:254 or .A:255 or .A:256 or .A:258 or .A:291 or .A:292 or .A:293 or .A:294 or .A:295 or .A:306 or .A:309 or .A:367 or .A:368; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Glutaraldehyde | Ligand Info | |||||
| Structure Description | X-ray structure of furin in complex with the cyclic peptide c[glutaryl-Arg-Arg-Lys]-Arg-4-Amba | PDB:6HZA | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| PDB Sequence |
VYQEPTDPKF
118 PQQWYLSGVT128 QRDLNVKAAW138 AQGYTGHGIV148 VSILDDGIEK158 NHPDLAGNYD 168 PGASFDVNDQ178 DPDPQPRYTQ188 MNDNRHGTRC198 AGEVAAVANN208 GVCGVGVAYN 218 ARIGGVRMLD228 GEVTDAVEAR238 SLGLNPNHIH248 IYSASWGPED258 DGKTVDGPAR 268 LAEEAFFRGV278 SQGRGGLGSI288 FVWASGNGGR298 EHDSCNCDGY308 TNSIYTLSIS 318 SATQFGNVPW328 YSEACSSTLA338 TTYSSGNQNE348 KQIVTTDLRQ358 KCTESHTGTS 368 ASAPLAAGII378 ALTLEANKNL388 TWRDMQHLVV398 QTSKPAHLNA408 NDWATNGVGR 418 KVSHSYGYGL428 LDAGAMVALA438 QNWTTVAPQR448 KCIIDILTEP458 KDIGKRLEVR 468 KTVTACLGEP478 NHITRLEHAQ488 ARLTLSYNRR498 GDLAIHLVSP508 MGTRSTLLAA 518 RPHDYSADGF528 NDWAFMTTHS538 WDEDPSGEWV548 LEIENTSEAN558 NYGTLTKFTL 568 VLYGTASGSL578 VPR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTD or .PTD2 or .PTD3 or :3PTD;style chemicals stick;color identity;select .A:257; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: L-tert-Leucine | Ligand Info | |||||
| Structure Description | X-ray structure of furin in complex with the cyclic inhibitor c[glutaryl-BVK-Lys-Arg-Arg-Tle-Lys]-4-Amba | PDB:6HZC | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| PDB Sequence |
VYQEPTDPKF
118 PQQWYLSGVT128 QRDLNVKAAW138 AQGYTGHGIV148 VSILDDGIEK158 NHPDLAGNYD 168 PGASFDVNDQ178 DPDPQPRYTQ188 MNDNRHGTRC198 AGEVAAVANN208 GVCGVGVAYN 218 ARIGGVRMLD228 GEVTDAVEAR238 SLGLNPNHIH248 IYSASWGPED258 DGKTVDGPAR 268 LAEEAFFRGV278 SQGRGGLGSI288 FVWASGNGGR298 EHDSCNCDGY308 TNSIYTLSIS 318 SATQFGNVPW328 YSEACSSTLA338 TTYSSGNQNE348 KQIVTTDLRQ358 KCTESHTGTS 368 ASAPLAAGII378 ALTLEANKNL388 TWRDMQHLVV398 QTSKPAHLNA408 NDWATNGVGR 418 KVSHSYGYGL428 LDAGAMVALA438 QNWTTVAPQR448 KCIIDILTEP458 KDIGKRLEVR 468 KTVTACLGEP478 NHITRLEHAQ488 ARLTLSYNRR498 GDLAIHLVSP508 MGTRSTLLAA 518 RPHDYSADGF528 NDWAFMTTHS538 WDEDPSGEWV548 LEIENTSEAN558 NYGTLTKFTL 568 VLYGTASGSL578 VPR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TBG or .TBG2 or .TBG3 or :3TBG;style chemicals stick;color identity;select .A:253 or .A:254 or .A:255 or .A:256 or .A:257 or .A:258; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-[4-(3-Oxopropyl)piperazin-1-yl]propanal | Ligand Info | |||||
| Structure Description | X-ray structure of furin in complex with the P6-P2-cyclized peptide H-Lys-Arg-Arg-Tle-Lys-4-Amba | PDB:6HLE | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [3] |
| PDB Sequence |
VYQEPTDPKF
118 PQQWYLSGVT128 QRDLNVKAAW138 AQGYTGHGIV148 VSILDDGIEK158 NHPDLAGNYD 168 PGASFDVNDQ178 DPDPQPRYTQ188 MNDNRHGTRC198 AGEVAAVANN208 GVCGVGVAYN 218 ARIGGVRMLD228 GEVTDAVEAR238 SLGLNPNHIH248 IYSASWGPED258 DGKTVDGPAR 268 LAEEAFFRGV278 SQGRGGLGSI288 FVWASGNGGR298 EHDSCNCDGY308 TNSIYTLSIS 318 SATQFGNVPW328 YSEACSSTLA338 TTYSSGNQNE348 KQIVTTDLRQ358 KCTESHTGTS 368 ASAPLAAGII378 ALTLEANKNL388 TWRDMQHLVV398 QTSKPAHLNA408 NDWATNGVGR 418 KVSHSYGYGL428 LDAGAMVALA438 QNWTTVAPQR448 KCIIDILTEP458 KDIGKRLEVR 468 KTVTACLGEP478 NHITRLEHAQ488 ARLTLSYNRR498 GDLAIHLVSP508 MGTRSTLLAA 518 RPHDYSADGF528 NDWAFMTTHS538 WDEDPSGEWV548 LEIENTSEAN558 NYGTLTKFTL 568 VLYGTASGSL578 VPR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GEB or .GEB2 or .GEB3 or :3GEB;style chemicals stick;color identity;select .A:154 or .A:185 or .A:191 or .A:192 or .A:227 or .A:228 or .A:229; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[4-[5-[4-[[4-(Acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate | Ligand Info | |||||
| Structure Description | X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 4 | PDB:7QY1 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [4] |
| PDB Sequence |
YQEPTDPKFP
119 QQWYLSGVTQ129 RDLNVKAAWA139 QGYTGHGIVV149 SILDDGIEKN159 HPDLAGNYDP 169 GASFDVNDQD179 PDPQPRYTQM189 NDNRHGTRCA199 GEVAAVANNG209 VCGVGVAYNA 219 RIGGVRMLDG229 EVTDAVEARS239 LGLNPNHIHI249 YSASWGPEDD259 GKTVDGPARL 269 AEEAFFRGVS279 QGRGGLGSIF289 VWASGNGGRE299 HDSCNCDGYT309 NSIYTLSISS 319 ATQFGNVPWY329 SEACSSTLAT339 TYSSGNQNEK349 QIVTTDLRQK359 CTESHTGTSA 369 SAPLAAGIIA379 LTLEANKNLT389 WRDMQHLVVQ399 TSKPAHLNAN409 DWATNGVGRK 419 VSHSYGYGLL429 DAGAMVALAQ439 NWTTVAPQRK449 CIIDILTEPK459 DIGKRLEVRK 469 TVTACLGEPN479 HITRLEHAQA489 RLTLSYNRRG499 DLAIHLVSPM509 GTRSTLLAAR 519 PHDYSADGFN529 DWAFMTTHSW539 DEDPSGEWVL549 EIENTSEANN559 YGTLTKFTLV 569 LYGTASGSLV579 P
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I0W or .I0W2 or .I0W3 or :3I0W;style chemicals stick;color identity;select .A:152 or .A:153 or .A:154 or .A:191 or .A:192 or .A:193 or .A:194 or .A:226 or .A:227 or .A:229 or .A:231 or .A:232 or .A:233 or .A:236 or .A:239 or .A:240 or .A:252 or .A:253 or .A:254 or .A:255 or .A:256 or .A:257 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:274 or .A:291 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU152
2.829
ASP153
4.175
ASP154
3.812
ASP191
4.638
ASN192
4.431
ARG193
4.136
HIS194
2.804
MET226
2.859
LEU227
2.484
GLY229
4.639
VAL231
2.671
THR232
3.177
ASP233
2.431
GLU236
1.809
SER239
4.514
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| Ligand Name: 3-[4-[5-[4-[[4-(Acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]propanoate | Ligand Info | |||||
| Structure Description | X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 3 | PDB:7QXY | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [4] |
| PDB Sequence |
VYQEPTDPKF
118 PQQWYLSGVT128 QRDLNVKAAW138 AQGYTGHGIV148 VSILDDGIEK158 NHPDLAGNYD 168 PGASFDVNDQ178 DPDPQPRYTQ188 MNDNRHGTRC198 AGEVAAVANN208 GVCGVGVAYN 218 ARIGGVRMLD228 GEVTDAVEAR238 SLGLNPNHIH248 IYSASWGPED258 DGKTVDGPAR 268 LAEEAFFRGV278 SQGRGGLGSI288 FVWASGNGGR298 EHDSCNCDGY308 TNSIYTLSIS 318 SATQFGNVPW328 YSEACSSTLA338 TTYSSGNQNE348 KQIVTTDLRQ358 KCTESHTGTS 368 ASAPLAAGII378 ALTLEANKNL388 TWRDMQHLVV398 QTSKPAHLNA408 NDWATNGVGR 418 KVSHSYGYGL428 LDAGAMVALA438 QNWTTVAPQR448 KCIIDILTEP458 KDIGKRLEVR 468 KTVTACLGEP478 NHITRLEHAQ488 ARLTLSYNRR498 GDLAIHLVSP508 MGTRSTLLAA 518 RPHDYSADGF528 NDWAFMTTHS538 WDEDPSGEWV548 LEIENTSEAN558 NYGTLTKFTL 568 VLYGTASGSL578 VPR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I1G or .I1G2 or .I1G3 or :3I1G;style chemicals stick;color identity;select .A:152 or .A:153 or .A:154 or .A:191 or .A:193 or .A:194 or .A:226 or .A:227 or .A:229 or .A:231 or .A:232 or .A:233 or .A:236 or .A:239 or .A:240 or .A:252 or .A:253 or .A:254 or .A:255 or .A:256 or .A:257 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:270 or .A:291 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU152
2.771
ASP153
4.129
ASP154
3.750
ASP191
3.681
ARG193
3.989
HIS194
2.337
MET226
2.535
LEU227
2.373
GLY229
4.786
VAL231
2.637
THR232
2.853
ASP233
2.338
GLU236
1.834
SER239
4.296
LEU240
2.971
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| Ligand Name: N-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide | Ligand Info | |||||
| Structure Description | X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 1 | PDB:7QY0 | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [4] |
| PDB Sequence |
YQEPTDPKFP
119 QQWYLSGVTQ129 RDLNVKAAWA139 QGYTGHGIVV149 SILDDGIEKN159 HPDLAGNYDP 169 GASFDVNDQD179 PDPQPRYTQM189 NDNRHGTRCA199 GEVAAVANNG209 VCGVGVAYNA 219 RIGGVRMLDG229 EVTDAVEARS239 LGLNPNHIHI249 YSASWGPEDD259 GKTVDGPARL 269 AEEAFFRGVS279 QGRGGLGSIF289 VWASGNGGRE299 HDSCNCDGYT309 NSIYTLSISS 319 ATQFGNVPWY329 SEACSSTLAT339 TYSSGNQNEK349 QIVTTDLRQK359 CTESHTGTSA 369 SAPLAAGIIA379 LTLEANKNLT389 WRDMQHLVVQ399 TSKPAHLNAN409 DWATNGVGRK 419 VSHSYGYGLL429 DAGAMVALAQ439 NWTTVAPQRK449 CIIDILTEPK459 DIGKRLEVRK 469 TVTACLGEPN479 HITRLEHAQA489 RLTLSYNRRG499 DLAIHLVSPM509 GTRSTLLAAR 519 PHDYSADGFN529 DWAFMTTHSW539 DEDPSGEWVL549 EIENTSEANN559 YGTLTKFTLV 569 LYGTASGSLV579 PR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I0T or .I0T2 or .I0T3 or :3I0T;style chemicals stick;color identity;select .A:152 or .A:153 or .A:154 or .A:191 or .A:193 or .A:194 or .A:197 or .A:226 or .A:227 or .A:229 or .A:231 or .A:232 or .A:233 or .A:236 or .A:239 or .A:240 or .A:252 or .A:253 or .A:254 or .A:255 or .A:256 or .A:257 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:274 or .A:291 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU152
2.827
ASP153
4.189
ASP154
3.866
ASP191
3.355
ARG193
3.893
HIS194
2.300
ARG197
4.857
MET226
2.875
LEU227
2.373
GLY229
4.873
VAL231
2.697
THR232
3.251
ASP233
2.425
GLU236
1.795
SER239
4.543
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| Ligand Name: (2R)-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate | Ligand Info | |||||
| Structure Description | X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 2 | PDB:7QY2 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [4] |
| PDB Sequence |
YQEPTDPKFP
119 QQWYLSGVTQ129 RDLNVKAAWA139 QGYTGHGIVV149 SILDDGIEKN159 HPDLAGNYDP 169 GASFDVNDQD179 PDPQPRYTQM189 NDNRHGTRCA199 GEVAAVANNG209 VCGVGVAYNA 219 RIGGVRMLDG229 EVTDAVEARS239 LGLNPNHIHI249 YSASWGPEDD259 GKTVDGPARL 269 AEEAFFRGVS279 QGRGGLGSIF289 VWASGNGGRE299 HDSCNCDGYT309 NSIYTLSISS 319 ATQFGNVPWY329 SEACSSTLAT339 TYSSGNQNEK349 QIVTTDLRQK359 CTESHTGTSA 369 SAPLAAGIIA379 LTLEANKNLT389 WRDMQHLVVQ399 TSKPAHLNAN409 DWATNGVGRK 419 VSHSYGYGLL429 DAGAMVALAQ439 NWTTVAPQRK449 CIIDILTEPK459 DIGKRLEVRK 469 TVTACLGEPN479 HITRLEHAQA489 RLTLSYNRRG499 DLAIHLVSPM509 GTRSTLLAAR 519 PHDYSADGFN529 DWAFMTTHSW539 DEDPSGEWVL549 EIENTSEANN559 YGTLTKFTLV 569 LYGTASGSLV579 P
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I0Q or .I0Q2 or .I0Q3 or :3I0Q;style chemicals stick;color identity;select .A:152 or .A:153 or .A:154 or .A:191 or .A:193 or .A:194 or .A:197 or .A:226 or .A:227 or .A:229 or .A:231 or .A:232 or .A:233 or .A:236 or .A:239 or .A:240 or .A:252 or .A:253 or .A:254 or .A:255 or .A:256 or .A:257 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:274 or .A:291 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU152
2.848
ASP153
4.210
ASP154
3.847
ASP191
3.409
ARG193
3.474
HIS194
2.653
ARG197
4.684
MET226
2.914
LEU227
2.373
GLY229
4.861
VAL231
2.655
THR232
3.229
ASP233
2.419
GLU236
1.788
SER239
4.497
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| Ligand Name: [[(2E)-2-[[4-[(E)-[[azaniumylidene(azanyl)methyl]hydrazinylidene]methyl]phenyl]methylidene]hydrazinyl]-azanyl-methylidene]azanium | Ligand Info | |||||
| Structure Description | X-ray structure of furin in complex with the guanylhydrazone-based inhibitor 2 (mi307) soaked at 0.25 M NaCl | PDB:7O1Y | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [5] |
| PDB Sequence |
YQEPTDPKFP
119 QQWYLSGVTQ129 RDLNVKAAWA139 QGYTGHGIVV149 SILDDGIEKN159 HPDLAGNYDP 169 GASFDVNDQD179 PDPQPRYTQM189 NDNRHGTRCA199 GEVAAVANNG209 VCGVGVAYNA 219 RIGGVRMLDG229 EVTDAVEARS239 LGLNPNHIHI249 YSASWGPEDD259 GKTVDGPARL 269 AEEAFFRGVS279 QGRGGLGSIF289 VWASGNGGRE299 HDSCNCDGYT309 NSIYTLSISS 319 ATQFGNVPWY329 SEACSSTLAT339 TYSSGNQNEK349 QIVTTDLRQK359 CTESHTGTSA 369 SAPLAAGIIA379 LTLEANKNLT389 WRDMQHLVVQ399 TSKPAHLNAN409 DWATNGVGRK 419 VSHSYGYGLL429 DAGAMVALAQ439 NWTTVAPQRK449 CIIDILTEPK459 DIGKRLEVRK 469 TVTACLGEPN479 HITRLEHAQA489 RLTLSYNRRG499 DLAIHLVSPM509 GTRSTLLAAR 519 PHDYSADGFN529 DWAFMTTHSW539 DEDPSGEWVL549 EIENTSEANN559 YGTLTKFTLV 569 LYGTAS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UYQ or .UYQ2 or .UYQ3 or :3UYQ;style chemicals stick;color identity;select .A:153 or .A:154 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:226 or .A:227 or .A:228 or .A:229 or .A:231 or .A:236 or .A:253 or .A:254 or .A:255 or .A:256 or .A:257 or .A:258 or .A:262 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:271 or .A:272 or .A:291 or .A:292 or .A:293 or .A:294 or .A:295 or .A:306 or .A:308 or .A:309 or .A:531; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP153
2.068
ASP154
1.743
ASP191
2.424
ASN192
2.663
ARG193
4.180
HIS194
2.320
GLY195
4.169
MET226
4.429
LEU227
2.205
ASP228
3.723
GLY229
4.462
VAL231
2.348
GLU236
2.115
SER253
2.022
TRP254
2.272
GLY255
2.572
PRO256
1.898
GLU257
2.594
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-[(3S)-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid | Ligand Info | |||||
| Structure Description | X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 5 | PDB:7QXZ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [4] |
| PDB Sequence |
VYQEPTDPKF
118 PQQWYLSGVT128 QRDLNVKAAW138 AQGYTGHGIV148 VSILDDGIEK158 NHPDLAGNYD 168 PGASFDVNDQ178 DPDPQPRYTQ188 MNDNRHGTRC198 AGEVAAVANN208 GVCGVGVAYN 218 ARIGGVRMLD228 GEVTDAVEAR238 SLGLNPNHIH248 IYSASWGPED258 DGKTVDGPAR 268 LAEEAFFRGV278 SQGRGGLGSI288 FVWASGNGGR298 EHDSCNCDGY308 TNSIYTLSIS 318 SATQFGNVPW328 YSEACSSTLA338 TTYSSGNQNE348 KQIVTTDLRQ358 KCTESHTGTS 368 ASAPLAAGII378 ALTLEANKNL388 TWRDMQHLVV398 QTSKPAHLNA408 NDWATNGVGR 418 KVSHSYGYGL428 LDAGAMVALA438 QNWTTVAPQR448 KCIIDILTEP458 KDIGKRLEVR 468 KTVTACLGEP478 NHITRLEHAQ488 ARLTLSYNRR498 GDLAIHLVSP508 MGTRSTLLAA 518 RPHDYSADGF528 NDWAFMTTHS538 WDEDPSGEWV548 LEIENTSEAN558 NYGTLTKFTL 568 VLYGTASGSL578 VPR
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I0M or .I0M2 or .I0M3 or :3I0M;style chemicals stick;color identity;select .A:152 or .A:153 or .A:154 or .A:191 or .A:194 or .A:226 or .A:227 or .A:229 or .A:231 or .A:232 or .A:233 or .A:236 or .A:239 or .A:240 or .A:252 or .A:253 or .A:254 or .A:255 or .A:256 or .A:257 or .A:264 or .A:265 or .A:266 or .A:267 or .A:270 or .A:274 or .A:291 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU152
2.572
ASP153
4.161
ASP154
3.696
ASP191
4.372
HIS194
4.328
MET226
2.695
LEU227
2.335
GLY229
4.963
VAL231
2.579
THR232
2.780
ASP233
2.334
GLU236
1.842
SER239
4.326
LEU240
2.926
|
|||||
| Ligand Name: Diaminomethylidene-[(Z)-1-phenylethylideneamino]azanium; 7377553 | Ligand Info | |||||
| Structure Description | X-ray structure of furin in complex with the guanylhydrazone-based inhibitor 3 (mi300) | PDB:7O20 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [5] |
| PDB Sequence |
YQEPTDPKFP
119 QQWYLSGVTQ129 RDLNVKAAWA139 QGYTGHGIVV149 SILDDGIEKN159 HPDLAGNYDP 169 GASFDVNDQD179 PDPQPRYTQM189 NDNRHGTRCA199 GEVAAVANNG209 VCGVGVAYNA 219 RIGGVRMLDG229 EVTDAVEARS239 LGLNPNHIHI249 YSASWGPEDD259 GKTVDGPARL 269 AEEAFFRGVS279 QGRGGLGSIF289 VWASGNGGRE299 HDSCNCDGYT309 NSIYTLSISS 319 ATQFGNVPWY329 SEACSSTLAT339 TYSSGNQNEK349 QIVTTDLRQK359 CTESHTGTSA 369 SAPLAAGIIA379 LTLEANKNLT389 WRDMQHLVVQ399 TSKPAHLNAN409 DWATNGVGRK 419 VSHSYGYGLL429 DAGAMVALAQ439 NWTTVAPQRK449 CIIDILTEPK459 DIGKRLEVRK 469 TVTACLGEPN479 HITRLEHAQA489 RLTLSYNRRG499 DLAIHLVSPM509 GTRSTLLAAR 519 PHDYSADGFN529 DWAFMTTHSW539 DEDPSGEWVL549 EIENTSEANN559 YGTLTKFTLV 569 LYGTAS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UYT or .UYT2 or .UYT3 or :3UYT;style chemicals stick;color identity;select .A:153 or .A:226 or .A:227 or .A:231 or .A:236 or .A:253 or .A:254 or .A:255 or .A:256 or .A:257 or .A:258 or .A:262 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:271 or .A:272 or .A:291 or .A:292 or .A:293 or .A:294 or .A:295 or .A:306 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP153
4.647
MET226
4.694
LEU227
2.397
VAL231
2.284
GLU236
2.007
SER253
1.953
TRP254
2.292
GLY255
2.420
PRO256
1.900
GLU257
2.205
ASP258
2.732
THR262
4.846
ASP264
1.825
|
|||||
| Ligand Name: [azanyl-[(2E)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]methylidene]azanium | Ligand Info | |||||
| Structure Description | X-ray structure of furin in complex with the guanylhydrazone-based inhibitor 4 (mi359) | PDB:7O22 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [5] |
| PDB Sequence |
QEPTDPKFPQ
120 QWYLSGVTQR130 DLNVKAAWAQ140 GYTGHGIVVS150 ILDDGIEKNH160 PDLAGNYDPG 170 ASFDVNDQDP180 DPQPRYTQMN190 DNRHGTRCAG200 EVAAVANNGV210 CGVGVAYNAR 220 IGGVRMLDGE230 VTDAVEARSL240 GLNPNHIHIY250 SASWGPEDDG260 KTVDGPARLA 270 EEAFFRGVSQ280 GRGGLGSIFV290 WASGNGGREH300 DSCNCDGYTN310 SIYTLSISSA 320 TQFGNVPWYS330 EACSSTLATT340 YSSGNQNEKQ350 IVTTDLRQKC360 TESHTGTSAS 370 APLAAGIIAL380 TLEANKNLTW390 RDMQHLVVQT400 SKPAHLNAND410 WATNGVGRKV 420 SHSYGYGLLD430 AGAMVALAQN440 WTTVAPQRKC450 IIDILTEPKD460 IGKRLEVRKT 470 VTACLGEPNH480 ITRLEHAQAR490 LTLSYNRRGD500 LAIHLVSPMG510 TRSTLLAARP 520 HDYSADGFND530 WAFMTTHSWD540 EDPSGEWVLE550 IENTSEANNY560 GTLTKFTLVL 570 YGTA
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UYW or .UYW2 or .UYW3 or :3UYW;style chemicals stick;color identity;select .A:153 or .A:194 or .A:227 or .A:253 or .A:254 or .A:255 or .A:256 or .A:257 or .A:258 or .A:291 or .A:292 or .A:293 or .A:294 or .A:295 or .A:306 or .A:328 or .A:329 or .A:331 or .A:343 or .A:365 or .A:366 or .A:367 or .A:368; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP153
3.962
HIS194
2.999
LEU227
4.746
SER253
1.852
TRP254
2.523
GLY255
2.916
PRO256
3.130
GLU257
4.885
ASP258
1.897
TRP291
3.407
ALA292
3.412
SER293
4.391
|
|||||
| Ligand Name: [[(2E)-2-[1-[3-[(E)-N-[[azaniumylidene(azanyl)methyl]amino]-C-methyl-carbonimidoyl]-5-azanyl-phenyl]ethylidene]hydrazinyl]-azanyl-methylidene]azanium | Ligand Info | |||||
| Structure Description | X-ray structure of furin in complex with the guanylhydrazone-based inhibitor 1 (BEV241) | PDB:7O1U | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [5] |
| PDB Sequence |
YQEPTDPKFP
119 QQWYLSGVTQ129 RDLNVKAAWA139 QGYTGHGIVV149 SILDDGIEKN159 HPDLAGNYDP 169 GASFDVNDQD179 PDPQPRYTQM189 NDNRHGTRCA199 GEVAAVANNG209 VCGVGVAYNA 219 RIGGVRMLDG229 EVTDAVEARS239 LGLNPNHIHI249 YSASWGPEDD259 GKTVDGPARL 269 AEEAFFRGVS279 QGRGGLGSIF289 VWASGNGGRE299 HDSCNCDGYT309 NSIYTLSISS 319 ATQFGNVPWY329 SEACSSTLAT339 TYSSGNQNEK349 QIVTTDLRQK359 CTESHTGTSA 369 SAPLAAGIIA379 LTLEANKNLT389 WRDMQHLVVQ399 TSKPAHLNAN409 DWATNGVGRK 419 VSHSYGYGLL429 DAGAMVALAQ439 NWTTVAPQRK449 CIIDILTEPK459 DIGKRLEVRK 469 TVTACLGEPN479 HITRLEHAQA489 RLTLSYNRRG499 DLAIHLVSPM509 GTRSTLLAAR 519 PHDYSADGFN529 DWAFMTTHSW539 DEDPSGEWVL549 EIENTSEANN559 YGTLTKFTLV 569 LYGTASGSLV579 PR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UYN or .UYN2 or .UYN3 or :3UYN;style chemicals stick;color identity;select .A:153 or .A:154 or .A:194 or .A:227 or .A:228 or .A:229 or .A:230 or .A:231 or .A:253 or .A:254 or .A:255 or .A:256 or .A:257 or .A:258 or .A:291 or .A:292 or .A:293 or .A:294 or .A:295 or .A:306 or .A:309 or .A:368; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP153
3.879
ASP154
4.088
HIS194
3.266
LEU227
2.293
ASP228
3.880
GLY229
2.538
GLU230
3.870
VAL231
2.592
SER253
1.933
TRP254
2.474
GLY255
2.422
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A highly selective, cell-permeable furin inhibitor BOS-318 rescues key features of cystic fibrosis airway disease. Cell Chem Biol. 2022 Jun 16;29(6):947-957.e8. | ||||
| REF 2 | Structural Studies Revealed Active Site Distortions of Human Furin by a Small Molecule Inhibitor. ACS Chem Biol. 2017 May 19;12(5):1211-1216. | ||||
| REF 3 | Design, Synthesis, and Characterization of Macrocyclic Inhibitors of the Proprotein Convertase Furin. ChemMedChem. 2019 Mar 22;14(6):673-685. | ||||
| REF 4 | Dichlorophenylpyridine-Based Molecules Inhibit Furin through an Induced-Fit Mechanism. ACS Chem Biol. 2022 Apr 15;17(4):816-821. | ||||
| REF 5 | OFF-State-Specific Inhibition of the Proprotein Convertase Furin. ACS Chem Biol. 2021 Sep 17;16(9):1692-1700. | ||||
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