Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T82577 | Target Info | |||
| Target Name | Angiotensin-converting enzyme (ACE) | ||||
| Synonyms | Kininase II; Dipeptidyl carboxypeptidase I; DCP1; DCP; CD143 antigen; CD143; ACE | ||||
| Target Type | Successful Target | ||||
| Gene Name | SLC33A1 | ||||
| Biochemical Class | Glycosylase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Boric acid | Ligand Info | |||
| Canonical SMILES | B(O)(O)O | ||||
| InChI | 1S/BH3O3/c2-1(3)4/h2-4H | ||||
| InChIKey | KGBXLFKZBHKPEV-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 7628 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6TT3 Crystal structure of 'Res_S2 mutant human Angiotensin-1 converting enzyme N-domain in complex with SG6. | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLT135 CWSLDPDLTN145 ILASSRSYAM155 LLFAWEGWHN 165 AAGIPLKPLY175 EDFTALSNEA185 YKQDGFTDTG195 AYWRSWYNSP205 TFEDDLEHLY 215 QQLEPLYLNL225 HAFVRRALHR235 RYGDRYINLR245 GPIPAHLLGD255 MWAQTWSNIY 265 DMVVPFPDKP275 NLDVTSTMLQ285 QGWQATHMFR295 VAEEFFTSLE305 LSPMPPEFWE 315 GSMLEKPADG325 REVVCHASAW335 DFYNRKDFRI345 KQCTRVTMEQ355 LVVVHHEMGH 365 IQYFLQYKDL375 PVSLREGANP385 GFHEAIGDVL395 ALSVSTPEHL405 HKIGLLDRVT 415 NDTESDINYL425 LKMALDKIAF435 LPFGYLVDQW445 RWGVFSGRTP455 PSRYNFDWWY 465 LRTKYQGICP475 PVTRNETHFD485 AGAKFHVPNV495 TPYIRYFVSF505 VLQFQFHEAL 515 CKEAGYEGPL525 HQCDIYRSTK535 AGAKLRKVLR545 AGSSRPWQEV555 LKDMVGLDAL 565 DAQPLLKYFQ575 LVTQWLQEQN585 QQNGEVLGWP595 EYQWHPPLPD605 NYP |
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ARG199
2.961
GLU208
2.009
THR260
4.009
VAL357
3.636
VAL358
4.843
HIS361
3.566
ASP393
2.865
ASP431
2.648
LYS432
1.814
TRP447
2.556
|
|||||
| PDB ID: 6QS1 Crystal structure of human Angiotensin-1 converting enzyme N-domain in complex with BPPb | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [2] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLA134 TCWSLDPDLT144 NILASSRSYA154 MLLFAWEGWH 164 NAAGIPLKPL174 YEDFTALSNE184 AYKQDGFTDT194 GAYWRSWYNS204 PTFEDDLEHL 214 YQQLEPLYLN224 LHAFVRRALH234 RRYGDRYINL244 RGPIPAHLLG254 DMWAQSWENI 264 YDMVVPFPDK274 PNLDVTSTML284 QQGWQATHMF294 RVAEEFFTSL304 ELSPMPPEFW 314 EGSMLEKPAD324 GREVVCHASA334 WDFYNRKDFR344 IKQCTRVTMD354 QLSTVHHEMG 364 HIQYYLQYKD374 LPVSLRRGAN384 PGFHEAIGDV394 LALSVSTPEH404 LHKIGLLDRV 414 TNDTESDINY424 LLKMALEKIA434 FLPFGYLVDQ444 WRWGVFSGRT454 PPSRYNFDWW 464 YLRTKYQGIC474 PPVTRNETHF484 DAGAKFHVPN494 VTPYIRYFVS504 FVLQFQFHEA 514 LCKEAGYEGP524 LHQCDIYRST534 KAGAKLRKVL544 RAGSSRPWQE554 VLKDMVGLDA 564 LDAQPLLKYF574 QLVTQWLQEQ584 NQQNGEVLGW594 PEYQWHPPLP604 DNYPEGID |
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|
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ALA51
3.574
ARG52
4.721
GLU55
2.352
ALA113
2.998
SER116
3.449
GLN117
2.089
ASP193
4.953
ALA196
4.794
ARG199
1.982
SER200
3.535
SER204
2.174
PRO205
2.805
THR206
3.761
|
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| PDB ID: 6TT1 Crystal structure of 'Res_S2 mutant human Angiotensin-1 converting enzyme N-domain in complex with 33RE. | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLP130 CWSLDPDLTN145 ILASSRSYAM155 LLFAWEGWHN 165 AAGIPLKPLY175 EDFTALSNEA185 YKQDGFTDTG195 AYWRSWYNSP205 TFEDDLEHLY 215 QQLEPLYLNL225 HAFVRRALHR235 RYGDRYINLR245 GPIPAHLLGD255 MWAQTWSNIY 265 DMVVPFPDKP275 NLDVTSTMLQ285 QGWQATHMFR295 VAEEFFTSLE305 LSPMPPEFWE 315 GSMLEKPADG325 REVVCHASAW335 DFYNRKDFRI345 KQCTRVTMEQ355 LVVVHHEMGH 365 IQYFLQYKDL375 PVSLREGANP385 GFHEAIGDVL395 ALSVSTPEHL405 HKIGLLDRVT 415 NDTESDINYL425 LKMALDKIAF435 LPFGYLVDQW445 RWGVFSGRTP455 PSRYNFDWWY 465 LRTKYQGICP475 PVTRNETHFD485 AGAKFHVPNV495 TPYIRYFVSF505 VLQFQFHEAL 515 CKEAGYEGPL525 HQCDIYRSTK535 AGAKLRKVLR545 AGSSRPWQEV555 LKDMVGLDAL 565 DAQPLLKYFQ575 LVTQWLQEQN585 QQNGEVLGWP595 EYQWHPPLPD605 NYPEG |
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|
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| PDB ID: 6TT4 Crystal structure of 'Res_S2 mutant human Angiotensin-1 converting enzyme N-domain in complex with omapatrilat. | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLP130 TCWSLDPDLT144 NILASSRSYA154 MLLFAWEGWH 164 NAAGIPLKPL174 YEDFTALSNE184 AYKQDGFTDT194 GAYWRSWYNS204 PTFEDDLEHL 214 YQQLEPLYLN224 LHAFVRRALH234 RRYGDRYINL244 RGPIPAHLLG254 DMWAQTWSNI 264 YDMVVPFPDK274 PNLDVTSTML284 QQGWQATHMF294 RVAEEFFTSL304 ELSPMPPEFW 314 EGSMLEKPAD324 GREVVCHASA334 WDFYNRKDFR344 IKQCTRVTME354 QLVVVHHEMG 364 HIQYFLQYKD374 LPVSLREGAN384 PGFHEAIGDV394 LALSVSTPEH404 LHKIGLLDRV 414 TNDTESDINY424 LLKMALDKIA434 FLPFGYLVDQ444 WRWGVFSGRT454 PPSRYNFDWW 464 YLRTKYQGIC474 PPVTRNETHF484 DAGAKFHVPN494 VTPYIRYFVS504 FVLQFQFHEA 514 LCKEAGYEGP524 LHQCDIYRST534 KAGAKLRKVL544 RAGSSRPWQE554 VLKDMVGLDA 564 LDAQPLLKYF574 QLVTQWLQEQ584 NQQNGEVLGW594 PEYQWHPPLP604 DNYP |
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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 .BO3 or .BO32 or .BO33 or :3BO3;style chemicals stick;color identity;select .A:40 or .A:44 or .A:193 or .A:199 or .A:208 or .A:316 or .A:317 or .A:318 or .A:320 or .A:322 or .A:326 or .A:447 or .A:448 or .A:451; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6ZPQ Crystal structure of the open conformation of Angiotensin-1 converting enzyme N-domain. | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [3] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLP130 QTCWSLDPDL143 TNILASSRSY153 AMLLFAWEGW 163 HNAAGIPLKP173 LYEDFTALSN183 EAYKQDGFTD193 TGAYWRSWYN203 SPTFEDDLEH 213 LYQQLEPLYL223 NLHAFVRRAL233 HRRYGDRYIN243 LRGPIPAHLL253 GDMWAQSWEN 263 IYDMVVPFPD273 KPNLDVTSTM283 LQQGWQATHM293 FRVAEEFFTS303 LELSPMPPEF 313 WEGSMLEKPA323 DGREVVCHAS333 AWDFYNRKDF343 RIKQCTRVTM353 DQLSTVHHEM 363 GHIQYYLQYK373 DLPVSLRRGA383 NPGFHEAIGD393 VLALSVSTPE403 HLHKIGLLDR 413 VTNDTESDIN423 YLLKMALEKI433 AFLPFGYLVD443 QWRWGVFSGR453 TPPSRYNFDW 463 WYLRTKYQGI473 CPPVTRNETH483 FDAGAKFHVP493 NVTPYIRYFV503 SFVLQFQFHE 513 ALCKEAGYEG523 PLHQCDIYRS533 TKAGAKLRKV543 LRAGSSRPWQ553 EVLKDMVGLD 563 ALDAQPLLKY573 FQLVTQWLQE583 QNQQNGEVLG593 WPEYQWHPPL603 PDNYPEGI |
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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 .BO3 or .BO32 or .BO33 or :3BO3;style chemicals stick;color identity;select .A:193 or .A:196 or .A:199 or .A:200 or .A:202 or .A:203 or .A:204 or .A:205 or .A:206 or .A:207 or .A:208 or .A:311 or .A:312 or .A:315 or .A:447 or .A:448 or .A:451 or .A:453; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7Q27 Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD011 | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [4] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAGANWNY69 NTNITTETSK79 ILLQKNMQIA89 QHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPQGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWQKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSEGGS439 DEHDINFLMK 449 MALDKIAFIP459 FSYLVDQWRW469 RVFDGSITKE479 NYNQEWWSLR489 LKYQGLCPPV 499 PRTQGDFDPG509 AKFHIPSSVP519 YIRYFVSFII529 QFQFHEALCQ539 AAGHTGPLHK 549 CDIYQSKEAG559 QRLATAMKLG569 FSRPWPEAMQ579 LITGQPQMSA589 SAMLSYFKPL 599 LDWLRTENEL609 HGEKLGWPQY619 NWTPNS
|
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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 .BO3 or .BO32 or .BO33 or :3BO3;style chemicals stick;color identity;select .A:59 or .A:62 or .A:84 or .A:85 or .A:88 or .A:89 or .A:121 or .A:122 or .A:123 or .A:124 or .A:125 or .A:136 or .A:146 or .A:161 or .A:162 or .A:166 or .A:204 or .A:207 or .A:208 or .A:211 or .A:213 or .A:216 or .A:219 or .A:220 or .A:222 or .A:279 or .A:287 or .A:293 or .A:296 or .A:298 or .A:352 or .A:353 or .A:424 or .A:427 or .A:433 or .A:436 or .A:440 or .A:441 or .A:442 or .A:443 or .A:444 or .A:445 or .A:446 or .A:449 or .A:511 or .A:512 or .A:513 or .A:598 or .A:601 or .A:602; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP59
3.742
TYR62
3.051
LYS84
4.764
ASN85
1.874
ILE88
2.385
ALA89
4.316
ASP121
2.385
LEU122
4.804
GLU123
2.023
ARG124
2.490
ALA125
4.816
ASN136
4.484
TYR146
2.830
LEU161
2.550
GLU162
3.408
THR166
3.444
ILE204
4.740
ALA207
4.012
ALA208
2.935
ASN211
2.199
TYR213
3.010
ALA216
4.106
SER219
1.626
TRP220
4.251
SER222
4.951
TRP279
2.610
TYR287
2.847
PHE293
3.185
ALA296
4.561
SER298
2.970
CYS352
4.867
HIS353
2.032
PRO424
2.669
LEU427
4.696
LEU433
3.275
GLU436
2.713
ASP440
2.264
GLU441
4.867
HIS442
3.487
ASP443
4.670
ILE444
2.364
ASN445
2.535
PHE446
2.774
LYS449
3.175
LYS511
3.458
PHE512
3.156
HIS513
4.692
PRO598
4.116
ASP601
4.489
TRP602
2.633
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| PDB ID: 7Q29 Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD013 | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [4] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAGANWNY69 NTNITTETSK79 ILLQKNMQIA89 QHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPQGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWQKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSEGGS439 DEHDINFLMK 449 MALDKIAFIP459 FSYLVDQWRW469 RVFDGSITKE479 NYNQEWWSLR489 LKYQGLCPPV 499 PRTQGDFDPG509 AKFHIPSSVP519 YIRYFVSFII529 QFQFHEALCQ539 AAGHTGPLHK 549 CDIYQSKEAG559 QRLATAMKLG569 FSRPWPEAMQ579 LITGQPQMSA589 SAMLSYFKPL 599 LDWLRTENEL609 HGEKLGWP
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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 .BO3 or .BO32 or .BO33 or :3BO3;style chemicals stick;color identity;select .A:121 or .A:123 or .A:124 or .A:162 or .A:204 or .A:207 or .A:208 or .A:211 or .A:213 or .A:216 or .A:219 or .A:220 or .A:287 or .A:293 or .A:296 or .A:298 or .A:352 or .A:353 or .A:354 or .A:369 or .A:370 or .A:377 or .A:380 or .A:424 or .A:427 or .A:433 or .A:436 or .A:440 or .A:442 or .A:443 or .A:444 or .A:445 or .A:446 or .A:449 or .A:462 or .A:466 or .A:467 or .A:470 or .A:488 or .A:491 or .A:492 or .A:598 or .A:602; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP121
2.664
GLU123
2.340
ARG124
4.800
GLU162
2.931
ILE204
4.656
ALA207
3.524
ALA208
2.777
ASN211
2.090
TYR213
3.089
ALA216
3.971
SER219
2.560
TRP220
4.206
TYR287
2.765
PHE293
3.385
ALA296
4.969
SER298
3.056
CYS352
3.904
HIS353
2.596
ALA354
2.147
GLN369
4.427
CYS370
4.959
ASP377
4.126
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| PDB ID: 7Q28 Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD012 | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [4] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAGANWNY69 NTNITTETSK79 ILLQKNMQIA89 QHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPQGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWQKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSEGGS439 DEHDINFLMK 449 MALDKIAFIP459 FSYLVDQWRW469 RVFDGSITKE479 NYNQEWWSLR489 LKYQGLCPPV 499 PRTQGDFDPG509 AKFHIPSSVP519 YIRYFVSFII529 QFQFHEALCQ539 AAGHTGPLHK 549 CDIYQSKEAG559 QRLATAMKLG569 FSRPWPEAMQ579 LITGQPQMSA589 SAMLSYFKPL 599 LDWLRTENEL609 HGEKLGWP
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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 .BO3 or .BO32 or .BO33 or :3BO3;style chemicals stick;color identity;select .A:121 or .A:123 or .A:124 or .A:204 or .A:207 or .A:208 or .A:211 or .A:213 or .A:216 or .A:219 or .A:220 or .A:222 or .A:354 or .A:355 or .A:356 or .A:357 or .A:383 or .A:384 or .A:387 or .A:391 or .A:411 or .A:462 or .A:466 or .A:467 or .A:470 or .A:488 or .A:491 or .A:492 or .A:522 or .A:523; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP121
2.755
GLU123
2.494
ARG124
4.966
ILE204
4.212
ALA207
3.330
ALA208
2.357
ASN211
2.074
TYR213
3.155
ALA216
3.923
SER219
2.063
TRP220
4.329
SER222
4.828
ALA354
4.463
SER355
2.791
ALA356
1.900
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|||||
| PDB ID: 7Z70 Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with fosinoprilat | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [5] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAGANWNY69 NTNITTETSK79 ILLQKNMQIA89 QHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPQGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWQKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSSDEH442 DINFLMKMAL 452 DKIAFIPFSY462 LVDQWRWRVF472 DGSITKENYN482 QEWWSLRLKY492 QGLPPVPRTQ 503 GDFDPGAKFH513 IPSSVPYIRY523 FVSFIIQFQF533 HEALCQAAGH543 TGPLHKCDIY 553 QSKEAGQRLA563 TAMKLGFSRP573 WPEAMQLITG583 QPQMSASAML593 SYFKPLLDWL 603 RTENELHGEK613 LGWP
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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 .BO3 or .BO32 or .BO33 or :3BO3;style chemicals stick;color identity;select .A:121 or .A:122 or .A:123 or .A:207 or .A:208 or .A:211 or .A:213 or .A:216 or .A:219 or .A:220 or .A:222 or .A:354 or .A:355 or .A:356 or .A:357 or .A:384 or .A:387 or .A:391 or .A:410 or .A:411 or .A:522; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP121
1.869
LEU122
4.502
GLU123
2.546
ALA207
4.111
ALA208
2.917
ASN211
2.186
TYR213
3.119
ALA216
4.004
SER219
1.819
TRP220
3.914
SER222
4.932
|
|||||
| PDB ID: 6H5W Crystal structure of human Angiotensin-1 converting enzyme C-domain in complex with Omapatrilat. | ||||||
| Method | X-ray diffraction | Resolution | 1.37 Å | Mutation | Yes | [6] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAGANWNY69 NTNITTETSK79 ILLQKNMQIA89 QHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPQGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWQKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSEGGS439 DEHDINFLMK 449 MALDKIAFIP459 FSYLVDQWRW469 RVFDGSITKE479 NYNQEWWSLR489 LKYQGLPPVP 500 RTQGDFDPGA510 KFHIPSSVPY520 IRYFVSFIIQ530 FQFHEALCQA540 AGHTGPLHKC 550 DIYQSKEAGQ560 RLATAMKLGF570 SRPWPEAMQL580 ITGQPQMSAS590 AMLSYFKPLL 600 DWLRTENELH610 GEKLGWPQYN620 WTPNS
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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 .BO3 or .BO32 or .BO33 or :3BO3;style chemicals stick;color identity;select .A:282 or .A:287 or .A:293 or .A:298 or .A:379 or .A:380 or .A:383 or .A:415 or .A:424 or .A:427 or .A:433 or .A:436 or .A:440 or .A:442 or .A:443 or .A:444 or .A:445 or .A:446 or .A:449 or .A:453 or .A:454 or .A:527 or .A:530 or .A:598 or .A:602; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR282
4.092
TYR287
2.743
PHE293
3.842
SER298
3.110
VAL379
3.289
VAL380
4.027
HIS383
3.273
ASP415
2.713
PRO424
2.729
LEU427
4.643
LEU433
3.028
GLU436
2.666
ASP440
3.045
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| PDB ID: 6F9T Crystal structure of human testis Angiotensin-1 converting enzyme in complex with Sampatrilat. | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [7] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAGANWNY69 NTNITTETSK79 ILLQKNMQIA89 QHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPQGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWQKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSEGGS439 DEHDINFLMK 449 MALDKIAFIP459 FSYLVDQWRW469 RVFDGSITKE479 NYNQEWWSLR489 LKYQGLPPVP 500 RTQGDFDPGA510 KFHIPSSVPY520 IRYFVSFIIQ530 FQFHEALCQA540 AGHTGPLHKC 550 DIYQSKEAGQ560 RLATAMKLGF570 SRPWPEAMQL580 ITGQPQMSAS590 AMLSYFKPLL 600 DWLRTENELH610 GEKLGWPQYN620 WTPNS
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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 .BO3 or .BO32 or .BO33 or :3BO3;style chemicals stick;color identity;select .A:293 or .A:440 or .A:443 or .A:444 or .A:598 or .A:602; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 6F9U Crystal structure of human testis Angiotensin-1 converting enzyme in complex with Sampatrilat-Asp. | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [7] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAGANWNY69 NTNITTETSK79 ILLQKNMQIA89 QHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPQGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWQKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSEGGS439 DEHDINFLMK 449 MALDKIAFIP459 FSYLVDQWRW469 RVFDGSITKE479 NYNQEWWSLR489 LKYQGLCPPV 499 PRTQGDFDPG509 AKFHIPSSVP519 YIRYFVSFII529 QFQFHEALCQ539 AAGHTGPLHK 549 CDIYQSKEAG559 QRLATAMKLG569 FSRPWPEAMQ579 LITGQPQMSA589 SAMLSYFKPL 599 LDWLRTENEL609 HGEKLGWPQY619 NWTPNS
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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 .BO3 or .BO32 or .BO33 or :3BO3;style chemicals stick;color identity;select .A:287 or .A:296 or .A:298 or .A:424 or .A:427 or .A:433 or .A:436 or .A:442 or .A:445 or .A:446 or .A:449; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | ACE-domain selectivity extends beyond direct interacting residues at the active site. Biochem J. 2020 Apr 17;477(7):1241-1259. | ||||
| REF 2 | Structural basis for the C-domain-selective angiotensin-converting enzyme inhibition by bradykinin-potentiating peptide b (BPPb). Biochem J. 2019 May 31;476(10):1553-1570. | ||||
| REF 3 | Angiotensin-converting enzyme open for business: structural insights into the subdomain dynamics. FEBS J. 2021 Apr;288(7):2238-2256. | ||||
| REF 4 | Probing the Requirements for Dual Angiotensin-Converting Enzyme C-Domain Selective/Neprilysin Inhibition. J Med Chem. 2022 Feb 24;65(4):3371-3387. | ||||
| REF 5 | Structural basis for the inhibition of human angiotensin-1 converting enzyme by fosinoprilat. FEBS J. 2022 Nov;289(21):6659-6671. | ||||
| REF 6 | Molecular Basis for Multiple Omapatrilat Binding Sites within the ACE C-Domain: Implications for Drug Design. J Med Chem. 2018 Nov 21;61(22):10141-10154. | ||||
| REF 7 | Crystal structures of sampatrilat and sampatrilat-Asp in complex with human ACE - a molecular basis for domain selectivity. FEBS J. 2018 Apr;285(8):1477-1490. | ||||
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