Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T98311 | Target Info | |||
| Target Name | HUMAN angiotensin-converting enzyme (ACE) | ||||
| Synonyms | Kininase II; Dipeptidyl carboxypeptidase I; DCP1; DCP; CD143 antigen; CD143; ACE | ||||
| Gene Name | SLC33A1 | ||||
| Biochemical Class | Glycosylase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: L-glutamine | Ligand Info | |||||
| Structure Description | Crystal structure of the Angiotensin-1 converting enzyme N-domain in complex with amyloid-beta 10-16 | PDB:5AM9 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [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 MWAQSWENIY 265 DMVVPFPDKP275 NLDVTSTMLQ285 QGWQATHMFR295 VAEEFFTSLE305 LSPMPPEFWE 315 GSMLEKPADG325 REVVCHASAW335 DFYNRKDFRI345 KQCTRVTMDQ355 LSTVHHEMGH 365 IQYYLQYKDL375 PVSLRRGANP385 GFHEAIGDVL395 ALSVSTPEHL405 HKIGLLDRVT 415 NDTESDINYL425 LKMALEKIAF435 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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| Ligand Name: Boric acid | Ligand Info | |||||
| Structure Description | Crystal structure of human Angiotensin-1 converting enzyme C-domain in complex with Omapatrilat. | PDB:6H5W | ||||
| Method | X-ray diffraction | Resolution | 1.37 Å | Mutation | Yes | [2] |
| 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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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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Enalaprilat | Ligand Info | |||||
| Structure Description | Complex of the anti-hypertensive drug enalaprilat and the human testicular angiotensin I-converting enzyme | PDB:1UZE | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [3] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAEANWNY69 NTNITTETSK79 ILLQKNMQIA89 NHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPNGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWNKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSDEHD443 INFLMKMALD 453 KIAFIPFSYL463 VDQWRWRVFD473 GSITKENYNQ483 EWWSLRLKYQ493 GLCPPVPRTQ 503 GDFDPGAKFH513 IPSSVPYIRY523 FVSFIIQFQF533 HEALCQAAGH543 TGPLHKCDIY 553 QSKEAGQRLA563 TAMKLGFSRP573 WPEAMQLITG583 QPNMSASAML593 SYFKPLLDWL 603 RTENELHGEK613 LGWPQ
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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 .EAL or .EAL2 or .EAL3 or :3EAL;style chemicals stick;color identity;select .A:281 or .A:353 or .A:354 or .A:355 or .A:356 or .A:380 or .A:383 or .A:384 or .A:387 or .A:411 or .A:457 or .A:511 or .A:512 or .A:513 or .A:518 or .A:520 or .A:523 or .A:527; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Captopril | Ligand Info | |||||
| Structure Description | Crystal structure of human testis angiotensin-I converting enzyme mutant R522K in complex with captopril | PDB:4C2P | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | Yes | [4] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAEANWNY69 NTNITTETSK79 ILLQKNMQIA89 NHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPNGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWNKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSDEHD443 INFLMKMALD 453 KIAFIPFSYL463 VDQWRWRVFD473 GSITKENYNQ483 EWWSLRLKYQ493 GLCPPVPRTQ 503 GDFDPGAKFH513 IPSSVPYIKY523 FVSFIIQFQF533 HEALCQAAGH543 TGPLHKCDIY 553 QSKEAGQRLA563 TAMKLGFSRP573 WPEAMQLITG583 QPNMSASAML593 SYFKPLLDWL 603 RTENELHGEK613 LGWPQYNWTP623 NS
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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 .X8Z or .X8Z2 or .X8Z3 or :3X8Z;style chemicals stick;color identity;select .A:281 or .A:353 or .A:354 or .A:355 or .A:383 or .A:384 or .A:387 or .A:411 or .A:457 or .A:511 or .A:513 or .A:520 or .A:523 or .A:527; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Lisinopril | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Angiotensin Converting Enzyme in complex with lisinopril. | PDB:1O86 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAEANWNY69 NTNITTETSK79 ILLQKNMQIA89 NHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPNGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWNKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSDEHD443 INFLMKMALD 453 KIAFIPFSYL463 VDQWRWRVFD473 GSITKENYNQ483 EWWSLRLKYQ493 GLCPPVPRTQ 503 GDFDPGAKFH513 IPSSVPYIRY523 FVSFIIQFQF533 HEALCQAAGH543 TGPLHKCDIY 553 QSKEAGQRLA563 TAMKLGFSRP573 WPEAMQLITG583 QPNMSASAML593 SYFKPLLDWL 603 RTENELHGEK613 LGWPQ
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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 .LPR or .LPR2 or .LPR3 or :3LPR;style chemicals stick;color identity;select .A:162 or .A:281 or .A:353 or .A:354 or .A:355 or .A:356 or .A:377 or .A:380 or .A:383 or .A:384 or .A:387 or .A:411 or .A:457 or .A:511 or .A:512 or .A:513 or .A:518 or .A:520 or .A:523 or .A:527; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU162
3.451
GLN281
3.221
HIS353
2.760
ALA354
2.917
SER355
3.985
ALA356
4.954
ASP377
4.228
VAL380
3.856
HIS383
3.543
GLU384
2.695
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Sampatrilat | Ligand Info | |||||
| Structure Description | Crystal structure of human testis Angiotensin-1 converting enzyme in complex with Sampatrilat. | PDB:6F9T | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [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 .D0Z or .D0Z2 or .D0Z3 or :3D0Z;style chemicals stick;color identity;select .A:281 or .A:282 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:379 or .A:380 or .A:383 or .A:384 or .A:387 or .A:391 or .A:394 or .A:403 or .A:404 or .A:407 or .A:410 or .A:411 or .A:415 or .A:453 or .A:454 or .A:457 or .A:460 or .A:511 or .A:512 or .A:513 or .A:518 or .A:520 or .A:522 or .A:523 or .A:527; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN281
2.387
THR282
3.351
HIS353
4.142
ALA354
2.437
SER355
2.341
ALA356
2.016
TRP357
3.574
ASP358
4.490
VAL379
4.881
VAL380
2.657
HIS383
2.992
GLU384
2.614
HIS387
2.808
PHE391
2.676
TYR394
4.537
GLU403
2.822
GLY404
4.750
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Meta-Nitro-Tyrosine | Ligand Info | |||||
| Structure Description | Crystal structure of the Angiotensin-1 converting enzyme N-domain in complex with amyloid-beta fluorogenic fragment 4-10 | PDB:5AMC | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [1] |
| PDB Sequence |
> Chain A
LDPGLQPGQF 10 SAEDAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLT133 ATCWSLDPDL143 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 PDNYPEG > Chain B LDPGLQPGQF 10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLT133 ATCWSLDPDL143 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 PDNYPEG |
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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 .NIY or .NIY2 or .NIY3 or :3NIY;style chemicals stick;color identity;select .A:259 or .A:260 or .A:262 or .A:331 or .A:358 or .A:361 or .A:393 or .A:431 or .A:435 or .A:489 or .A:491 or .A:498 or .A:501 or .A:505 or .B:259 or .B:260 or .B:262 or .B:331 or .B:354 or .B:358 or .B:361 or .B:393 or .B:431 or .B:435 or .B:489 or .B:491 or .B:498 or .B:501 or .B:505; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN259[A]
3.105
SER260[A]
3.321
GLU262[A]
4.702
HIS331[A]
4.020
THR358[A]
4.724
HIS361[A]
4.060
ASP393[A]
3.979
GLU431[A]
4.380
PHE435[A]
3.857
LYS489[A]
2.817
HIS491[A]
3.380
TYR498[A]
2.574
TYR501[A]
3.431
PHE505[A]
4.198
GLN259[B]
3.224
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| Ligand Name: L-aspartic acid | Ligand Info | |||||
| Structure Description | Crystal structure of the Angiotensin-1 converting enzyme N-domain in complex with Ac-SD | PDB:4UFA | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [7] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLT133 ATCWSLDPDL143 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 PDNYPEG |
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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 .ASP or .ASP2 or .ASP3 or :3ASP;style chemicals stick;color identity;select .A:259 or .A:260 or .A:331 or .A:358 or .A:361 or .A:435 or .A:489 or .A:491 or .A:498 or .A:501 or .A:505; 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: L-lysine | Ligand Info | |||||
| Structure Description | Crystal structure of the Angiotensin-1 converting enzyme N-domain in complex with Lys-Pro | PDB:4UFB | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [7] |
| 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 MWAQSWENIY 265 DMVVPFPDKP275 NLDVTSTMLQ285 QGWQATHMFR295 VAEEFFTSLE305 LSPMPPEFWE 315 GSMLEKPADG325 REVVCHASAW335 DFYNRKDFRI345 KQCTRVTMDQ355 LSTVHHEMGH 365 IQYYLQYKDL375 PVSLRRGANP385 GFHEAIGDVL395 ALSVSTPEHL405 HKIGLLDRVT 415 NDTESDINYL425 LKMALEKIAF435 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LYS or .LYS2 or .LYS3 or :3LYS;style chemicals stick;color identity;select .A:140 or .A:330 or .A:331 or .A:332 or .A:333 or .A:358 or .A:361 or .A:362 or .A:491 or .A:501; 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-serine | Ligand Info | |||||
| Structure Description | Crystal structure of the Angiotensin-1 converting enzyme N-domain in complex with amyloid-beta 1-16 | PDB:5AMA | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [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 MWAQSWENIY 265 DMVVPFPDKP275 NLDVTSTMLQ285 QGWQATHMFR295 VAEEFFTSLE305 LSPMPPEFWE 315 GSMLEKPADG325 REVVCHASAW335 DFYNRKDFRI345 KQCTRVTMDQ355 LSTVHHEMGH 365 IQYYLQYKDL375 PVSLRRGANP385 GFHEAIGDVL395 ALSVSTPEHL405 HKIGLLDRVT 415 NDTESDINYL425 LKMALEKIAF435 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SER or .SER2 or .SER3 or :3SER;style chemicals stick;color identity;select .A:259 or .A:331 or .A:361 or .A:435 or .A:489 or .A:491 or .A:498 or .A:501 or .A:505; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Pyroglutamic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human Angiotensin-1 converting enzyme N-domain in complex with BPPb | PDB:6QS1 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [8] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PCA or .PCA2 or .PCA3 or :3PCA;style chemicals stick;color identity;select .A:65 or .A:94 or .A:97 or .A:98 or .A:99 or .A:100 or .A:101 or .A:186 or .A:189 or .A:197 or .A:201; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: RXP-407 | Ligand Info | |||||
| Structure Description | Angiotensin Converting Enzyme N domain glycsoylation mutant (Ndom389) in complex with RXP407 | PDB:3NXQ | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | Yes | [9] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLT133 ATCWSLDPDL143 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 PDNYPEG |
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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 .RX4 or .RX42 or .RX43 or :3RX4;style chemicals stick;color identity;select .A:259 or .A:331 or .A:332 or .A:333 or .A:334 or .A:335 or .A:358 or .A:361 or .A:362 or .A:365 or .A:369 or .A:381 or .A:388 or .A:389 or .A:435 or .A:489 or .A:490 or .A:491 or .A:496 or .A:498 or .A:500 or .A:501 or .A:505; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN259
3.062
HIS331
2.741
ALA332
3.230
SER333
3.297
ALA334
2.815
TRP335
4.879
THR358
4.180
HIS361
3.258
GLU362
2.749
HIS365
3.205
TYR369
2.540
ARG381
2.550
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| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human Angiotensin-1 converting enzyme C-domain in complex with Omapatrilat. | PDB:6H5W | ||||
| Method | X-ray diffraction | Resolution | 1.37 Å | Mutation | Yes | [2] |
| 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 .CSO or .CSO2 or .CSO3 or :3CSO;style chemicals stick;color identity;select .A:269 or .A:270 or .A:271 or .A:272 or .A:486 or .A:490 or .A:494 or .A:495 or .A:497 or .A:498 or .A:621 or .A:622 or .A:623; 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: Omapatrilat | Ligand Info | |||||
| Structure Description | Crystal structure of human Angiotensin-1 converting enzyme C-domain in complex with Omapatrilat. | PDB:6H5W | ||||
| Method | X-ray diffraction | Resolution | 1.37 Å | Mutation | Yes | [2] |
| 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 .FT8 or .FT82 or .FT83 or :3FT8;style chemicals stick;color identity;select .A:59 or .A:62 or .A:66 or .A:70 or .A:85 or .A:88 or .A:89 or .A:118 or .A:121 or .A:123 or .A:124 or .A:132 or .A:135 or .A:136 or .A:139 or .A:143 or .A:213 or .A:219 or .A:220 or .A:222 or .A:223 or .A:281 or .A:282 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:360 or .A:380 or .A:383 or .A:384 or .A:387 or .A:403 or .A:407 or .A:411 or .A:415 or .A:457 or .A:460 or .A:511 or .A:512 or .A:513 or .A:516 or .A:517 or .A:518 or .A:519 or .A:520 or .A:522 or .A:523 or .A:527; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP59
4.674
TYR62
2.596
ASN66
1.957
ASN70
2.973
ASN85
2.330
ILE88
2.828
ALA89
4.961
LYS118
2.791
ASP121
2.719
GLU123
2.229
ARG124
2.113
LEU132
4.950
TYR135
2.583
ASN136
3.813
LEU139
3.129
GLU143
2.630
TYR213
3.879
SER219
2.335
TRP220
2.652
SER222
3.457
MET223
2.324
GLN281
2.397
THR282
4.899
HIS353
1.966
ALA354
2.101
SER355
2.673
ALA356
3.493
TRP357
3.143
TYR360
3.552
VAL380
2.609
HIS383
3.073
GLU384
2.409
HIS387
2.727
GLU403
2.377
PRO407
4.222
GLU411
3.236
ASP415
4.258
PHE457
2.650
PHE460
4.535
LYS511
1.893
PHE512
2.384
HIS513
2.488
SER516
2.960
SER517
3.770
VAL518
2.555
PRO519
2.443
TYR520
1.898
ARG522
1.947
TYR523
1.996
PHE527
2.911
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD012 | PDB:7Q25 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [10] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLP130 KTATCWSLDP141 DLTNILASSR151 SYAMLLFAWE 161 GWHNAAGIPL171 KPLYEDFTAL181 SNEAYKQDGF191 TDTGAYWRSW201 YNSPTFEDDL 211 EHLYQQLEPL221 YLNLHAFVRR231 ALHRRYGDRY241 INLRGPIPAH251 LLGDMWAQSW 261 ENIYDMVVPF271 PDKPNLDVTS281 TMLQQGWQAT291 HMFRVAEEFF301 TSLELSPMPP 311 EFWEGSMLEK321 PADGREVVCH331 ASAWDFYNRK341 DFRIKQCTRV351 TMDQLSTVHH 361 EMGHIQYYLQ371 YKDLPVSLRR381 GANPGFHEAI391 GDVLALSVST401 PEHLHKIGLL 411 DRVTNDTESD421 INYLLKMALE431 KIAFLPFGYL441 VDQWRWGVFS451 GRTPPSRYNF 461 DWWYLRTKYQ471 GICPPVTRNE481 THFDAGAKFH491 VPNVTPYIRY501 FVSFVLQFQF 511 HEALCKEAGY521 EGPLHQCDIY531 RSTKAGAKLR541 KVLRAGSSRP551 WQEVLKDMVG 561 LDALDAQPLL571 KYFQLVTQWL581 QEQNQQNGEV591 LGWPEYQWHP601 PLPDNYPEGI 611 D
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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 .8J9 or .8J92 or .8J93 or :38J9;style chemicals stick;color identity;select .A:43 or .A:259 or .A:260 or .A:331 or .A:332 or .A:333 or .A:334 or .A:335 or .A:357 or .A:358 or .A:361 or .A:362 or .A:365 or .A:389 or .A:393 or .A:431 or .A:432 or .A:435 or .A:438 or .A:489 or .A:490 or .A:491 or .A:494 or .A:496 or .A:498 or .A:500 or .A:501 or .A:504 or .A:505 or .A:508; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP43
4.967
GLN259
2.061
SER260
4.789
HIS331
1.666
ALA332
2.406
SER333
2.547
ALA334
4.246
TRP335
4.630
SER357
4.415
THR358
2.431
HIS361
2.725
GLU362
2.607
HIS365
3.115
GLU389
3.124
ASP393
2.138
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3,6,9,12,15,18-Hexaoxaicosane-1,20-diol | Ligand Info | |||||
| Structure Description | Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD012 | PDB:7Q25 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [10] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLP130 KTATCWSLDP141 DLTNILASSR151 SYAMLLFAWE 161 GWHNAAGIPL171 KPLYEDFTAL181 SNEAYKQDGF191 TDTGAYWRSW201 YNSPTFEDDL 211 EHLYQQLEPL221 YLNLHAFVRR231 ALHRRYGDRY241 INLRGPIPAH251 LLGDMWAQSW 261 ENIYDMVVPF271 PDKPNLDVTS281 TMLQQGWQAT291 HMFRVAEEFF301 TSLELSPMPP 311 EFWEGSMLEK321 PADGREVVCH331 ASAWDFYNRK341 DFRIKQCTRV351 TMDQLSTVHH 361 EMGHIQYYLQ371 YKDLPVSLRR381 GANPGFHEAI391 GDVLALSVST401 PEHLHKIGLL 411 DRVTNDTESD421 INYLLKMALE431 KIAFLPFGYL441 VDQWRWGVFS451 GRTPPSRYNF 461 DWWYLRTKYQ471 GICPPVTRNE481 THFDAGAKFH491 VPNVTPYIRY501 FVSFVLQFQF 511 HEALCKEAGY521 EGPLHQCDIY531 RSTKAGAKLR541 KVLRAGSSRP551 WQEVLKDMVG 561 LDALDAQPLL571 KYFQLVTQWL581 QEQNQQNGEV591 LGWPEYQWHP601 PLPDNYPEGI 611 D
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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 .P33 or .P332 or .P333 or :3P33;style chemicals stick;color identity;select .A:286 or .A:287 or .A:288 or .A:289 or .A:291 or .A:292 or .A:295 or .A:296 or .A:408; 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: (2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of 'Res_S2 mutant human Angiotensin-1 converting enzyme N-domain in complex with SG6. | PDB:6TT3 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [11] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BJ2 or .BJ22 or .BJ23 or :3BJ2;style chemicals stick;color identity;select .A:259 or .A:331 or .A:332 or .A:333 or .A:334 or .A:335 or .A:358 or .A:361 or .A:362 or .A:365 or .A:369 or .A:388 or .A:389 or .A:393 or .A:435 or .A:438 or .A:489 or .A:490 or .A:491 or .A:496 or .A:498 or .A:500 or .A:501 or .A:505; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN259
2.241
HIS331
1.865
ALA332
2.488
SER333
2.537
ALA334
2.068
TRP335
4.283
VAL358
3.185
HIS361
2.893
GLU362
2.725
HIS365
2.979
PHE369
3.174
HIS388
3.621
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3,6,9,12,15,18,21,24,27,30,33,36,39-Tridecaoxahentetracontane-1,41-diol | Ligand Info | |||||
| Structure Description | Crystal structure A of the Angiotensin-1 converting enzyme N-domain in complex with a diprolyl inhibitor. | PDB:6EN5 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [12] |
| 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 MWAQSWENIY 265 DMVVPFPDKP275 NLDVTSTMLQ285 QGWQATHMFR295 VAEEFFTSLE305 LSPMPPEFWE 315 GSMLEKPADG325 REVVCHASAW335 DFYNRKDFRI345 KQCTRVTMDQ355 LSTVHHEMGH 365 IQYYLQYKDL375 PVSLRRGANP385 GFHEAIGDVL395 ALSVSTPEHL405 HKIGLLDRVT 415 NDTESDINYL425 LKMALEKIAF435 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PE3 or .PE32 or .PE33 or :3PE3;style chemicals stick;color identity;select .A:286 or .A:287 or .A:288 or .A:289 or .A:291 or .A:292 or .A:295 or .A:296 or .A:299 or .A:314 or .A:407 or .A:408 or .A:409 or .A:410 or .A:531; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3,6,9,12,15,18,21,24,27-Nonaoxanonacosane-1,29-diol | Ligand Info | |||||
| Structure Description | Crystal structure of human Angiotensin-1 converting enzyme N-domain in complex with Omapatrilat. | PDB:6H5X | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLP130 ATCWSLDPDL143 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 .XPE or .XPE2 or .XPE3 or :3XPE;style chemicals stick;color identity;select .A:286 or .A:287 or .A:288 or .A:289 or .A:291 or .A:292 or .A:295 or .A:296 or .A:299 or .A:408 or .A:409 or .A:531; 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: N-Acetylserine | Ligand Info | |||||
| Structure Description | Crystal structure of the Angiotensin-1 converting enzyme N-domain in complex with Ac-SD | PDB:4UFA | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [7] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLT133 ATCWSLDPDL143 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 PDNYPEG |
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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 .SAC or .SAC2 or .SAC3 or :3SAC;style chemicals stick;color identity;select .A:331 or .A:332 or .A:333 or .A:358 or .A:361 or .A:362 or .A:389 or .A:393 or .A:491 or .A:501; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [3-[[(2s)-1-Azanyl-1-Oxidanylidene-Propan-2-Yl]amino]-2-Methyl-3-Oxidanylidene-Propyl]-[(1r)-1-[[(2r)-2-Azanyl-3-(1h-1,2,3,4-Tetrazol-5-Yl)propanoyl]amino]-2-Phenyl-Ethyl]phosphinic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of 'Res_S2 mutant human Angiotensin-1 converting enzyme N-domain in complex with 33RE. | PDB:6TT1 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [11] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1IU or .1IU2 or .1IU3 or :31IU;style chemicals stick;color identity;select .A:259 or .A:331 or .A:332 or .A:333 or .A:334 or .A:335 or .A:358 or .A:361 or .A:362 or .A:365 or .A:369 or .A:372 or .A:381 or .A:382 or .A:388 or .A:389 or .A:435 or .A:438 or .A:489 or .A:490 or .A:491 or .A:494 or .A:496 or .A:498 or .A:500 or .A:501 or .A:505; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN259
2.220
HIS331
1.854
ALA332
2.946
SER333
2.435
ALA334
1.957
TRP335
4.960
VAL358
3.360
HIS361
3.183
GLU362
2.677
HIS365
2.656
PHE369
2.786
TYR372
4.476
GLU381
4.688
GLY382
4.481
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Sampatrilat-Asp | Ligand Info | |||||
| Structure Description | Crystal structure of human Angiotensin-1 converting enzyme N-domain in complex with Sampatrilat-Asp. | PDB:6F9R | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [6] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLT133 ATCWSLDPDL143 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 PDNYPEG |
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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 .D0W or .D0W2 or .D0W3 or :3D0W;style chemicals stick;color identity;select .A:259 or .A:260 or .A:331 or .A:332 or .A:333 or .A:334 or .A:335 or .A:336 or .A:357 or .A:358 or .A:361 or .A:362 or .A:365 or .A:369 or .A:388 or .A:389 or .A:393 or .A:431 or .A:432 or .A:435 or .A:438 or .A:489 or .A:490 or .A:491 or .A:496 or .A:498 or .A:500 or .A:501 or .A:505 or .A:508; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN259
2.312
SER260
4.890
HIS331
1.817
ALA332
2.458
SER333
2.270
ALA334
2.123
TRP335
3.064
ASP336
4.600
SER357
4.775
THR358
1.987
HIS361
2.651
GLU362
2.488
HIS365
2.946
TYR369
1.782
HIS388
4.143
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(2-Methoxyethoxy)ethanol | Ligand Info | |||||
| Structure Description | Crystal structure of the open conformation of S2_S'-mutant human Angiotensin-1 converting enzyme N-domain. | PDB:6ZPT | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [13] |
| PDB Sequence |
QPGQFSADEA
15 GAQLFAQSYQ25 SSAEQVLFQS35 VAASWAHDTN45 ITAENARRQE55 EAALLSQEFA 65 EAWGQKAKEL75 YEPIWQQFTD85 PQLRRIIGAV95 RTLGSANLPL105 AKRQQYNALL 115 SQMSRIYSTA125 KVCLPQTCWS138 LDPDLTNILA148 SSRSYAMLLF158 AWEGWHNAAG 168 IPLKPLYEDF178 TALSNEAYKQ188 DGFTDTGAYW198 RSWYNSPTFE208 DDLEHLYQQL 218 EPLYLNLHAF228 VRRALHRRYG238 DRYINLRGPI248 PAHLLGDMWA258 QTWSNIYDMV 268 VPFPDKPNLD278 VTSTMLQQGW288 QATHMFRVAE298 EFFTSLELSP308 MPPEFWEGSM 318 LEKPADGREV328 VCHASAWDFY338 NRKDFRIKQC348 TRVTMEQLVV358 VHHEMGHIQY 368 FLQYKDLPVS378 LREGANPGFH388 EAIGDVLALS398 VSTPEHLHKI408 GLLDRVTNDT 418 ESDINYLLKM428 ALDKIAFLPF438 GYLVDQWRWG448 VFSGRTPPSR458 YNFDWWYLRT 468 KYQGICPPVT478 RNETHFDAGA488 KFHVPNVTPY498 IRYFVSFVLQ508 FQFHEALCKE 518 AGYEGPLHQC528 DIYRSTKAGA538 KLRKVLRAGS548 SRPWQEVLKD558 MVGLDALDAQ 568 PLLKYFQLVT578 QWLQEQNQQN588 GEVLGWPEYQ598 WHPPLPDNYP608 E |
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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 .PG0 or .PG02 or .PG03 or :3PG0;style chemicals stick;color identity;select .A:24 or .A:25 or .A:28 or .A:31 or .A:32 or .A:61 or .A:64 or .A:65 or .A:338 or .A:341 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Fosinoprilat | Ligand Info | |||||
| Structure Description | Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with fosinoprilat | PDB:7Z6Z | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [14] |
| 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 MWAQSWENIY 265 DMVVPFPDKP275 NLDVTSTMLQ285 QGWQATHMFR295 VAEEFFTSLE305 LSPMPPEFWE 315 GSMLEKPADG325 REVVCHASAW335 DFYNRKDFRI345 KQCTRVTMDQ355 LSTVHHEMGH 365 IQYYLQYKDL375 PVSLRRGANP385 GFHEAIGDVL395 ALSVSTPEHL405 HKIGLLDRVT 415 NDTESDINYL425 LKMALEKIAF435 LPFGYLVDQW445 RWGVFSGRTP455 PSRYNFDWWY 465 LRTKYQGICP475 PVTRNETHFD485 AGAKFHVPNV495 TPYIRYFVSF505 VLQFQFHEAL 515 CKEAGYEGPL525 HQCDIYRSTK535 AGAKLRKVLR545 AGSSRPWQEV555 LKDMVGLDAL 565 DAQPLLKYFQ575 LVTQWLQEQN585 QQNGEVLGWP595 EYQWHPPLPD605 NYPE |
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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 .KS8 or .KS82 or .KS83 or :3KS8;style chemicals stick;color identity;select .A:43 or .A:259 or .A:260 or .A:331 or .A:332 or .A:333 or .A:334 or .A:335 or .A:336 or .A:346 or .A:354 or .A:357 or .A:358 or .A:361 or .A:362 or .A:365 or .A:369 or .A:389 or .A:393 or .A:431 or .A:432 or .A:435 or .A:438 or .A:489 or .A:490 or .A:491 or .A:494 or .A:496 or .A:498 or .A:500 or .A:501 or .A:505 or .A:508; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP43
4.024
GLN259
2.268
SER260
4.881
HIS331
1.958
ALA332
2.564
SER333
2.770
ALA334
2.615
TRP335
2.686
ASP336
4.753
LYS346
4.293
ASP354
4.790
SER357
3.044
THR358
2.433
HIS361
2.173
GLU362
2.631
HIS365
3.171
TYR369
3.523
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD011 | PDB:7Q27 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [10] |
| 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 .8KC or .8KC2 or .8KC3 or :38KC;style chemicals stick;color identity;select .A:66 or .A:162 or .A:281 or .A:282 or .A:353 or .A:354 or .A:355 or .A:356 or .A:369 or .A:376 or .A:379 or .A:380 or .A:383 or .A:384 or .A:387 or .A:411 or .A:415 or .A:454 or .A:457 or .A:460 or .A:511 or .A:512 or .A:513 or .A:516 or .A:518 or .A:520 or .A:522 or .A:523 or .A:527; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN66
4.980
GLU162
3.686
GLN281
1.866
THR282
3.781
HIS353
2.491
ALA354
2.160
SER355
2.531
ALA356
4.300
GLN369
4.797
GLU376
4.887
VAL379
2.482
VAL380
2.270
HIS383
2.305
GLU384
2.721
HIS387
3.258
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD013 | PDB:7Q29 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [10] |
| 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 .8JV or .8JV2 or .8JV3 or :38JV;style chemicals stick;color identity;select .A:66 or .A:281 or .A:282 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:376 or .A:377 or .A:379 or .A:380 or .A:383 or .A:384 or .A:387 or .A:411 or .A:415 or .A:457 or .A:460 or .A:511 or .A:512 or .A:513 or .A:516 or .A:518 or .A:520 or .A:522 or .A:523 or .A:527; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN66
4.935
GLN281
2.429
THR282
4.883
HIS353
1.907
ALA354
2.146
SER355
2.695
ALA356
4.246
TRP357
4.944
GLU376
2.830
ASP377
4.625
VAL379
2.529
VAL380
2.250
HIS383
2.920
GLU384
2.620
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{(5s)-4,4-Dihydroxy-6-Phenyl-5-[(Phenylcarbonyl)amino]hexanoyl}-L-Phenylalanine | Ligand Info | |||||
| Structure Description | Tesis ACE co-crystal structure with ketone ACE inhibitor kAF | PDB:3BKK | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | Yes | [15] |
| PDB Sequence |
VTDEAEASKF
47 VEEYDRTSQV57 VWNEYAGANW67 NYNTNITTET77 SKILLQKNMQ87 IAQHTLKYGT 97 QARKFDVNQL107 QNTTIKRIIK117 KVQDLERAAL127 PAQELEEYNK137 ILLDMETTYS 147 VATVCHPQGS157 CLQLEPDLTN167 VMATSRKYED177 LLWAWEGWRD187 KAGRAILQFY 197 PKYVELINQA207 ARLNGYVDAG217 DSWRSMYETP227 SLEQDLERLF237 QELQPLYLNL 247 HAYVRRALHR257 HYGAQHINLE267 GPIPAHLLGN277 MWAQTWSNIY287 DLVVPFPSAP 297 SMDTTEAMLK307 QGWTPRRMFK317 EADDFFTSLG327 LLPVPPEFWQ337 KSMLEKPTDG 347 REVVCHASAW357 DFYNGKDFRI367 KQCTTVNLED377 LVVAHHEMGH387 IQYFMQYKDL 397 PVALREGANP407 GFHEAIGDVL417 ALSVSTPKHL427 HSLNLLSSEG437 GSDEHDINFL 447 MKMALDKIAF457 IPFSYLVDQW467 RWRVFDGSIT477 KENYNQEWWS487 LRLKYQGLCP 497 PVPRTQGDFD507 PGAKFHIPSS517 VPYIRYFVSF527 IIQFQFHEAL537 CQAAGHTGPL 547 HKCDIYQSKE557 AGQRLATAMK567 LGFSRPWPEA577 MQLITGQPQM587 SASAMLSYFK 597 PLLDWLRTEN607 ELHGEKLGWP617 QYNWTP
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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 .KAF or .KAF2 or .KAF3 or :3KAF;style chemicals stick;color identity;select .A:281 or .A:282 or .A:353 or .A:354 or .A:355 or .A:356 or .A:380 or .A:383 or .A:384 or .A:387 or .A:391 or .A:410 or .A:411 or .A:415 or .A:457 or .A:511 or .A:512 or .A:513 or .A:518 or .A:520 or .A:522 or .A:523 or .A:527; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN281
2.893
THR282
4.936
HIS353
2.656
ALA354
3.001
SER355
3.370
ALA356
2.828
VAL380
4.995
HIS383
3.340
GLU384
2.797
HIS387
3.380
PHE391
3.454
HIS410
3.805
|
|||||
| Ligand Name: N-{(5s)-4,4-Dihydroxy-6-Phenyl-5-[(Phenylcarbonyl)amino]hexanoyl}-L-Tryptophan | Ligand Info | |||||
| Structure Description | Testis ACE co-crystal structure with ketone ACE inhibitor kAW | PDB:3BKL | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | Yes | [15] |
| 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 VVPFPSASMD 300 TTEAMLKQGW310 TPRRMFKEAD320 DFFTSLGLLP330 VPPEFWQKSM340 LEKPTDGREV 350 VCHASAWDFY360 NGKDFRIKQC370 TTVNLEDLVV380 AHHEMGHIQY390 FMQYKDLPVA 400 LREGANPGFH410 EAIGDVLALS420 VSTPKHLHSL430 NLLSGGSDEH442 DINFLMKMAL 452 DKIAFIPFSY462 LVDQWRWRVF472 DGSITKENYN482 QEWWSLRLKY492 QGLCPPVPRT 502 QGDFDPGAKF512 HIPSSVPYIR522 YFVSFIIQFQ532 FHEALCQAAG542 HTGPLHKCDI 552 YQSKEAGQRL562 ATAMKLGFSR572 PWPEAMQLIT582 GQPQMSASAM592 LSYFKPLLDW 602 LRTENELHGE612 KLGWPQYNWT622 PN
|
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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 .KAW or .KAW2 or .KAW3 or :3KAW;style chemicals stick;color identity;select .A:281 or .A:282 or .A:353 or .A:354 or .A:355 or .A:356 or .A:379 or .A:380 or .A:383 or .A:384 or .A:387 or .A:391 or .A:410 or .A:411 or .A:415 or .A:454 or .A:457 or .A:511 or .A:512 or .A:513 or .A:518 or .A:520 or .A:522 or .A:523 or .A:527; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN281
3.522
THR282
4.102
HIS353
2.800
ALA354
2.917
SER355
3.181
ALA356
2.732
VAL379
4.054
VAL380
4.622
HIS383
3.263
GLU384
2.577
HIS387
3.362
PHE391
3.349
HIS410
3.905
|
|||||
| Ligand Name: Ophan | Ligand Info | |||||
| Structure Description | Structure of testis ACE with RXPA380 | PDB:2OC2 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [9] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAEANWNY69 NTNITTETSK79 ILLQKNMQIA89 NHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPNGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWNKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSGGSD440 EHDINFLMKM 450 ALDKIAFIPF460 SYLVDQWRWR470 VFDGSITKEN480 YNQEWWSLRL490 KYQGLCPPVP 500 RTQGDFDPGA510 KFHIPSSVPY520 IRYFVSFIIQ530 FQFHEALCQA540 AGHTGPLHKC 550 DIYQSKEAGQ560 RLATAMKLGF570 SRPWPEAMQL580 ITGQPNMSAS590 AMLSYFKPLL 600 DWLRTENELH610 GEKLGWPQYN620 WTP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RX3 or .RX32 or .RX33 or :3RX3;style chemicals stick;color identity;select .A:281 or .A:282 or .A:353 or .A:354 or .A:355 or .A:356 or .A:379 or .A:380 or .A:383 or .A:384 or .A:387 or .A:391 or .A:394 or .A:410 or .A:411 or .A:415 or .A:453 or .A:457 or .A:511 or .A:512 or .A:513 or .A:518 or .A:520 or .A:523 or .A:527; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN281
3.250
THR282
4.164
HIS353
2.858
ALA354
2.888
SER355
3.028
ALA356
2.697
VAL379
4.361
VAL380
4.008
HIS383
3.322
GLU384
2.642
HIS387
3.023
PHE391
3.355
TYR394
4.554
|
|||||
| Ligand Name: (2S)-2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]azaniumyl]-4-phenylbutanoate | Ligand Info | |||||
| Structure Description | Testis ACE co-crystal structure with novel inhibitor lisW | PDB:3L3N | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [16] |
| 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 QGLCPPVPRT 502 QGDFDPGAKF512 HIPSSVPYIR522 YFVSFIIQFQ532 FHEALCQAAG542 HTGPLHKCDI 552 YQSKEAGQRL562 ATAMKLGFSR572 PWPEAMQLIT582 GQPQMSASAM592 LSYFKPLLDW 602 LRTENELHGE612 KLGWP
|
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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 .LSW or .LSW2 or .LSW3 or :3LSW;style chemicals stick;color identity;select .A:162 or .A:281 or .A:353 or .A:354 or .A:355 or .A:377 or .A:379 or .A:380 or .A:383 or .A:384 or .A:387 or .A:411 or .A:415 or .A:457 or .A:511 or .A:512 or .A:513 or .A:518 or .A:520 or .A:523 or .A:527; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU162
3.797
GLN281
3.024
HIS353
2.752
ALA354
2.900
SER355
3.998
ASP377
3.790
VAL379
4.111
VAL380
3.365
HIS383
3.294
GLU384
2.808
HIS387
3.310
|
|||||
| Ligand Name: N-Acetyl-L-Ile-L-Tyr-(R)-1-Amino-2-(4-Hydroxyphenyl)ethylphosphonic Acid | Ligand Info | |||||
| Structure Description | Human testis angiotensin converting enzyme in complex with K-26 | PDB:4BZR | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [17] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAEANWNY69 NTNITTETSK79 ILLQKNMQIA89 NHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPNGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWNKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSDEHD443 INFLMKMALD 453 KIAFIPFSYL463 VDQWRWRVFD473 GSITKENYNQ483 EWWSLRLKYQ493 GLCPPVPRTQ 503 GDFDPGAKFH513 IPSSVPYIRY523 FVSFIIQFQF533 HEALCQAAGH543 TGPLHKCDIY 553 QSKEAGQRLA563 TAMKLGFSRP573 WPEAMQLITG583 QPNMSASAML593 SYFKPLLDWL 603 RTENELHGEK613 LGWPQYNWTP623 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K26 or .K262 or .K263 or :3K26;style chemicals stick;color identity;select .A:66 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:360 or .A:383 or .A:384 or .A:387 or .A:391 or .A:394 or .A:402 or .A:403 or .A:404 or .A:410 or .A:411 or .A:512 or .A:513 or .A:518 or .A:522 or .A:523; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN66
3.188
HIS353
3.359
ALA354
3.311
SER355
3.177
ALA356
2.879
TRP357
3.406
ASP358
2.762
TYR360
3.124
HIS383
3.194
GLU384
2.463
HIS387
3.274
PHE391
3.623
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{(2s)-3-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]-2-[(3-Phenyl-1,2-Oxazol-5-Yl)methyl]propanoyl}-L-Tyrosine | Ligand Info | |||||
| Structure Description | Human Angiotensin converting enzyme in complex with a phosphinic tripeptide FI | PDB:4CA5 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [18] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAEANWNY69 NTNITTETSK79 ILLQKNMQIA89 NHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPNGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWNKS339 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 LITGQPNMSA589 SAMLSYFKPL 599 LDWLRTENEL609 HGEKLGWPQY619 NWTPNS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3EF or .3EF2 or .3EF3 or :33EF;style chemicals stick;color identity;select .A:277 or .A:281 or .A:282 or .A:353 or .A:354 or .A:355 or .A:356 or .A:360 or .A:376 or .A:380 or .A:383 or .A:384 or .A:387 or .A:391 or .A:394 or .A:410 or .A:411 or .A:415 or .A:454 or .A:457 or .A:511 or .A:512 or .A:513 or .A:518 or .A:520 or .A:523 or .A:527; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN277
4.739
GLN281
3.001
THR282
3.712
HIS353
2.748
ALA354
3.012
SER355
3.432
ALA356
2.985
TYR360
4.913
GLU376
3.508
VAL380
3.632
HIS383
3.375
GLU384
2.725
HIS387
3.121
PHE391
3.594
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-(3-Mercapto-2-methyl-propionyl)-pyrrolidine-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Complex of the anti-hypertensive drug captopril an the human testicular angiotensin I-converting enzyme | PDB:1UZF | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAEANWNY69 NTNITTETSK79 ILLQKNMQIA89 NHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPNGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWNKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSDEHD443 INFLMKMALD 453 KIAFIPFSYL463 VDQWRWRVFD473 GSITKENYNQ483 EWWSLRLKYQ493 GLCPPVPRTQ 503 GDFDPGAKFH513 IPSSVPYIRY523 FVSFIIQFQF533 HEALCQAAGH543 TGPLHKCDIY 553 QSKEAGQRLA563 TAMKLGFSRP573 WPEAMQLITG583 QPNMSASAML593 SYFKPLLDWL 603 RTENELHGEK613 LGWPQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MCO or .MCO2 or .MCO3 or :3MCO;style chemicals stick;color identity;select .A:281 or .A:353 or .A:354 or .A:355 or .A:356 or .A:383 or .A:384 or .A:387 or .A:411 or .A:457 or .A:511 or .A:513 or .A:520 or .A:523 or .A:527; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Carboxyalanine | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Angiotensin Converting Enzyme (Native). | PDB:1O8A | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAEANWNY69 NTNITTETSK79 ILLQKNMQIA89 NHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPNGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWNKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSDEHD443 INFLMKMALD 453 KIAFIPFSYL463 VDQWRWRVFD473 GSITKENYNQ483 EWWSLRLKYQ493 GLCPPVPRTQ 503 GDFDPGAKFH513 IPSSVPYIRY523 FVSFIIQFQF533 HEALCQAAGH543 TGPLHKCDIY 553 QSKEAGQRLA563 TAMKLGFSRP573 WPEAMQLITG583 QPNMSASAML593 SYFKPLLDWL 603 RTENELHGEK613 LGWPQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NXA or .NXA2 or .NXA3 or :3NXA;style chemicals stick;color identity;select .A:281 or .A:353 or .A:354 or .A:383 or .A:384 or .A:457 or .A:511 or .A:513 or .A:520 or .A:523; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Seleno-Captopril | Ligand Info | |||||
| Structure Description | Structural characterization of angiotensin-I converting enzyme in complex with a selenium analogue of captopril | PDB:2YDM | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [19] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAEANWNY69 NTNITTETSK79 ILLQKNMQIA89 NHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPNGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWNKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSDEHD443 INFLMKMALD 453 KIAFIPFSYL463 VDQWRWRVFD473 GSITKENYNQ483 EWWSLRLKYQ493 GLCPPVPRTQ 503 GDFDPGAKFH513 IPSSVPYIRY523 FVSFIIQFQF533 HEALCQAAGH543 TGPLHKCDIY 553 QSKEAGQRLA563 TAMKLGFSRP573 WPEAMQLITG583 QPNMSASAML593 SYFKPLLDWL 603 RTENELHGEK613 LGWQQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SLC or .SLC2 or .SLC3 or :3SLC;style chemicals stick;color identity;select .A:281 or .A:353 or .A:354 or .A:380 or .A:383 or .A:384 or .A:387 or .A:411 or .A:457 or .A:511 or .A:513 or .A:520 or .A:523 or .A:527; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(2s)-2-({3-[hydroxyl(2-Phenyl-(1r)-1-{[(Benzyloxy)[(2s)-2-({3-[hydroxyl(2-Phenyl-(1r)-1-Carbonyl]-Amino}ethyl)phosphinyl]-2-[(3-Phenylisoxazol-5-Yl)methyl]-1-Oxo-Propyl}amino)-3-(4-Hydroxy-Phenyl) | Ligand Info | |||||
| Structure Description | Human Angiotensin converting enzyme in complex with phosphinic tripeptide | PDB:2XY9 | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [20] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAEANWNY69 NTNITTETSK79 ILLQKNMQIA89 NHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPNGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWNKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSDEHD443 INFLMKMALD 453 KIAFIPFSYL463 VDQWRWRVFD473 GSITKENYNQ483 EWWSLRLKYQ493 GLCPPVPRTQ 503 GDFDPGAKFH513 IPSSVPYIRY523 FVSFIIQFQF533 HEALCQAAGH543 TGPLHKCDIY 553 QSKEAGQRLA563 TAMKLGFSRP573 WPEAMQLITG583 QPNMSASAML593 SYFKPLLDWL 603 RTENELHGEK613 LGWPQYNWTP623 A
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3ES or .3ES2 or .3ES3 or :33ES;style chemicals stick;color identity;select .A:59 or .A:62 or .A:63 or .A:66 or .A:88 or .A:92 or .A:118 or .A:123 or .A:124 or .A:220 or .A:223 or .A:281 or .A:282 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:360 or .A:376 or .A:379 or .A:380 or .A:383 or .A:384 or .A:387 or .A:391 or .A:394 or .A:403 or .A:407 or .A:410 or .A:411 or .A:415 or .A:454 or .A:457 or .A:511 or .A:512 or .A:513 or .A:516 or .A:517 or .A:518 or .A:519 or .A:520 or .A:522 or .A:523 or .A:527; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP59
3.287
TYR62
3.575
ALA63
3.917
ASN66
3.140
ILE88
3.737
THR92
4.862
LYS118
3.826
GLU123
2.844
ARG124
3.637
TRP220
3.506
MET223
3.625
GLN281
3.028
THR282
4.178
HIS353
2.610
ALA354
3.086
SER355
3.202
ALA356
2.878
TRP357
3.619
ASP358
4.628
TYR360
3.377
GLU376
3.477
VAL379
4.776
VAL380
3.581
HIS383
3.132
GLU384
2.676
HIS387
3.053
PHE391
3.666
TYR394
4.634
GLU403
2.800
PRO407
3.829
HIS410
3.364
GLU411
3.307
ASP415
3.743
LYS454
4.166
PHE457
3.653
LYS511
2.685
PHE512
3.667
HIS513
2.831
SER516
3.823
SER517
3.450
VAL518
3.602
PRO519
3.673
TYR520
2.594
ARG522
3.048
TYR523
2.586
PHE527
3.383
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Kinetic and structural characterization of amyloid-beta peptide hydrolysis by human angiotensin-1-converting enzyme. FEBS J. 2016 Mar;283(6):1060-76. | ||||
| REF 2 | 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 3 | Structural details on the binding of antihypertensive drugs captopril and enalaprilat to human testicular angiotensin I-converting enzyme. Biochemistry. 2004 Jul 13;43(27):8718-24. | ||||
| REF 4 | Molecular and thermodynamic mechanisms of the chloride-dependent human angiotensin-I-converting enzyme (ACE). J Biol Chem. 2014 Jan 17;289(3):1798-814. | ||||
| REF 5 | Crystal structure of the human angiotensin-converting enzyme-lisinopril complex. Nature. 2003 Jan 30;421(6922):551-4. | ||||
| REF 6 | 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. | ||||
| REF 7 | Structural basis of Ac-SDKP hydrolysis by Angiotensin-I converting enzyme. Sci Rep. 2015 Sep 25;5:13742. | ||||
| REF 8 | 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 9 | The N domain of human angiotensin-I-converting enzyme: the role of N-glycosylation and the crystal structure in complex with an N domain-specific phosphinic inhibitor, RXP407. J Biol Chem. 2010 Nov 12;285(46):35685-93. | ||||
| REF 10 | Probing the Requirements for Dual Angiotensin-Converting Enzyme C-Domain Selective/Neprilysin Inhibition. J Med Chem. 2022 Feb 24;65(4):3371-3387. | ||||
| REF 11 | ACE-domain selectivity extends beyond direct interacting residues at the active site. Biochem J. 2020 Apr 17;477(7):1241-1259. | ||||
| REF 12 | The Design and Development of a Potent and Selective Novel Diprolyl Derivative That Binds to the N-Domain of Angiotensin-I Converting Enzyme. J Med Chem. 2018 Jan 11;61(1):344-359. | ||||
| REF 13 | Angiotensin-converting enzyme open for business: structural insights into the subdomain dynamics. FEBS J. 2021 Apr;288(7):2238-2256. | ||||
| REF 14 | Structural basis for the inhibition of human angiotensin-1 converting enzyme by fosinoprilat. FEBS J. 2022 Nov;289(21):6659-6671. | ||||
| REF 15 | Probing the basis of domain-dependent inhibition using novel ketone inhibitors of Angiotensin-converting enzyme. Biochemistry. 2008 Jun 3;47(22):5942-50. | ||||
| REF 16 | Characterization of domain-selective inhibitor binding in angiotensin-converting enzyme using a novel derivative of lisinopril. Biochem J. 2010 Apr 28;428(1):67-74. | ||||
| REF 17 | Interkingdom pharmacology of Angiotensin-I converting enzyme inhibitor phosphonates produced by actinomycetes. ACS Med Chem Lett. 2014 Feb 4;5(4):346-51. | ||||
| REF 18 | Crystal structures of highly specific phosphinic tripeptide enantiomers in complex with the angiotensin-I converting enzyme. FEBS J. 2014 Feb;281(3):943-56. | ||||
| REF 19 | Structural characterization of angiotensin I-converting enzyme in complex with a selenium analogue of captopril. FEBS J. 2011 Oct;278(19):3644-50. | ||||
| REF 20 | Novel mechanism of inhibition of human angiotensin-I-converting enzyme (ACE) by a highly specific phosphinic tripeptide. Biochem J. 2011 May 15;436(1):53-9. | ||||
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