Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| 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 | |||
| Canonical SMILES | CCCCC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O | ||||
| InChI | 1S/C25H32N2O6/c1-2-3-9-20(26-21(24(30)31)15-12-17-7-5-4-6-8-17)23(29)27-22(25(32)33)16-18-10-13-19(28)14-11-18/h4-8,10-11,13-14,20-22,26,28H,2-3,9,12,15-16H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t20-,21-,22-/m0/s1 | ||||
| InChIKey | QJZUXIPDHISQFZ-FKBYEOEOSA-N | ||||
| PubChem Compound ID | 162624756 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7Q25 Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD012 | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [1] |
| 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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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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| 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 | [1] |
| 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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ASN66
4.975
GLN281
2.244
THR282
3.329
HIS353
2.216
ALA354
2.490
SER355
2.697
ALA356
4.250
VAL379
3.648
VAL380
2.039
HIS383
2.798
GLU384
2.736
HIS387
3.208
GLU411
3.042
ASP415
2.883
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Probing the Requirements for Dual Angiotensin-Converting Enzyme C-Domain Selective/Neprilysin Inhibition. J Med Chem. 2022 Feb 24;65(4):3371-3387. | ||||
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