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 | [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 | |||
| Canonical SMILES | CC(CP(=O)(C(CC1=CC=CC=C1)NC(=O)C(CC2=NNN=N2)N)O)C(=O)NC(C)C(=O)N | ||||
| InChI | 1S/C19H29N8O5P/c1-11(18(29)22-12(2)17(21)28)10-33(31,32)16(8-13-6-4-3-5-7-13)23-19(30)14(20)9-15-24-26-27-25-15/h3-7,11-12,14,16H,8-10,20H2,1-2H3,(H2,21,28)(H,22,29)(H,23,30)(H,31,32)(H,24,25,26,27)/t11-,12+,14-,16-/m1/s1 | ||||
| InChIKey | RAFOALGGQUIRNB-FAXLKDOZSA-N | ||||
| PubChem Compound ID | 71710890 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| 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 |
|||||
|
|
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
|
|||||
| PDB ID: 4BXK Crystal structure of the Angiotensin-1 converting enzyme N-domain in complex with a domain-specific inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [2] |
| 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 |
|||||
|
|
GLN259
2.976
HIS331
2.877
ALA332
3.146
SER333
3.065
ALA334
2.775
THR358
4.242
HIS361
3.496
GLU362
2.669
HIS365
3.066
TYR369
2.681
TYR372
4.666
|
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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 | Fragment-based design for the development of N-domain-selective angiotensin-1-converting enzyme inhibitors. Clin Sci (Lond). 2014 Feb;126(4):305-13. | ||||
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