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 | 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 | |||
| Canonical SMILES | C1=CC=C(C=C1)CC(NC(=O)OCC2=CC=CC=C2)P(=O)(CC(CC3=CC(=NO3)C4=CC=CC=C4)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O)O | ||||
| InChI | 1S/C38H38N3O9P/c42-31-18-16-27(17-19-31)20-34(37(44)45)39-36(43)30(22-32-23-33(41-50-32)29-14-8-3-9-15-29)25-51(47,48)35(21-26-10-4-1-5-11-26)40-38(46)49-24-28-12-6-2-7-13-28/h1-19,23,30,34-35,42H,20-22,24-25H2,(H,39,43)(H,40,46)(H,44,45)(H,47,48)/t30-,34+,35-/m1/s1 | ||||
| InChIKey | ZPFSKFCSVXPMBD-JHOVWCEZSA-N | ||||
| PubChem Compound ID | 44626711 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4CA6 Human Angiotensin converting enzyme N-domain in complex with a phosphinic tripeptide FI | ||||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [1] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLK132 TATCWSLDPD142 LTNILASSRS152 YAMLLFAWEG 162 WHNAAGIPLK172 PLYEDFTALS182 NEAYKQDGFT192 DTGAYWRSWY202 NSPTFEDDLE 212 HLYQQLEPLY222 LNLHAFVRRA232 LHRRYGDRYI242 NLRGPIPAHL252 LGDMWAQSWE 262 NIYDMVVPFP272 DKPNLDVTST282 MLQQGWQATH292 MFRVAEEFFT302 SLELSPMPPE 312 FWEGSMLEKP322 ADGREVVCHA332 SAWDFYNRKD342 FRIKQCTRVT352 MDQLSTVHHE 362 MGHIQYYLQY372 KDLPVSLRRG382 ANPGFHEAIG392 DVLALSVSTP402 EHLHKIGLLD 412 RVTNDTESDI422 NYLLKMALEK432 IAFLPFGYLV442 DQWRWGVFSG452 RTPPSRYNFD 462 WWYLRTKYQG472 ICPPVTRNET482 HFDAGAKFHV492 PNVTPYIRYF502 VSFVLQFQFH 512 EALCKEAGYE522 GPLHQCDIYR532 STKAGAKLRK542 VLRAGSSRPW552 QEVLKDMVGL 562 DALDAQPLLK572 YFQLVTQWLQ582 EQNQQNGEVL592 GWPEYQWHPP602 LPDNYPEG |
|||||
|
|
GLN259
2.967
HIS331
2.693
ALA332
3.114
SER333
3.570
ALA334
2.992
ASP354
4.011
SER357
3.426
THR358
3.289
HIS361
3.353
GLU362
2.565
HIS365
3.223
TYR369
3.379
TYR372
4.888
PRO385
4.287
|
|||||
| PDB ID: 4CA5 Human Angiotensin converting enzyme in complex with a phosphinic tripeptide FI | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [1] |
| 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
|
|||||
|
|
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
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structures of highly specific phosphinic tripeptide enantiomers in complex with the angiotensin-I converting enzyme. FEBS J. 2014 Feb;281(3):943-56. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.