Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T03691 | Target Info | |||
| Target Name | Leukotriene A-4 hydrolase (LTA4H) | ||||
| Synonyms | Leukotriene A4 hydrolase; Leukotriene A(4)Leukotriene A-4 hydrolase hydrolase; Leukotriene A(4) hydrolase; LTA4; LTA-H; LTA-4hydrolase; LTA-4 hydrolase | ||||
| Target Type | Successful Target | ||||
| Gene Name | LTA4H | ||||
| Biochemical Class | Ether bond hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N-[3-(4-Benzylphenoxy)propyl]-N-Methyl-Beta-Alanine | Ligand Info | |||
| Canonical SMILES | CN(CCCOC1=CC=C(C=C1)CC2=CC=CC=C2)CCC(=O)O | ||||
| InChI | 1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23) | ||||
| InChIKey | HSXNVULMYZGNGF-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 9820434 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3FHE Leukotriene A4 Hydrolase complexed with inhibitor N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine. | ||||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | No | [1] |
| PDB Sequence |
VDTCSLASPA
13 SVCRTKHLHL23 RCSVDFTRRT33 LTGTAALTVQ43 SQEDNLRSLV53 LDTKDLTIEK 63 VVINGQEVKY73 ALGERQSYKG83 SPMEISLPIA93 LSKNQEIVIE103 ISFETSPKSS 113 ALQWLTPEQT123 SGKEHPYLFS133 QCQAIHCRAI143 LPCQDTPSVK153 LTYTAEVSVP 163 KELVALMSAI173 RDGETPDPED183 PSRKIYKFIQ193 KVPIPCYLIA203 LVVGALESRQ 213 IGPRTLVWSE223 KEQVEKSAYE233 FSETESMLKI243 AEDLGGPYVW253 GQYDLLVLPP 263 SFPYGGMENP273 CLTFVTPTLL283 AGDKSLSNVI293 AHEISHSWTG303 NLVTNKTWDH 313 FWLNEGHTVY323 LERHICGRLF333 GEKFRHFNAL343 GGWGELQNSV353 KTFGETHPFT 363 KLVVDLTDID373 PDVAYSSVPY383 EKGFALLFYL393 EQLLGGPEIF403 LGFLKAYVEK 413 FSYKSITTDD423 WKDFLYSYFK433 DKVDVLNQVD443 WNAWLYSPGL453 PPIKPNYDMT 463 LTNACIALSQ473 RWITAKEDDL483 NSFNATDLKD493 LSSHQLNEFL503 AQTLQRAPLP 513 LGHIKRMQEV523 YNFNAINNSE533 IRFRWLRLCI543 QSKWEDAIPL553 ALKMATEQGR 563 MKFTRPLFKD573 LAAFDKSHDQ583 AVRTYQEHKA593 SMHPVTAMLV603 GKDLKVD |
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|
|
GLN134
3.826
GLN136
2.732
ALA137
3.795
TYR267
3.451
GLY269
3.336
MET270
3.109
GLU271
3.031
HIS295
3.167
GLU296
2.710
HIS299
3.282
TRP311
3.137
ASP312
4.847
|
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| PDB ID: 3U9W Structure of human Leukotriene A4 hydrolase in complex with inhibitor sc57461A | ||||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [2] |
| PDB Sequence |
IVDTCSLASP
1012 ASVCRTKHLH1022 LRCSVDFTRR1032 TLTGTAALTV1042 QSQEDNLRSL1052 VLDTKDLTIE 1062 KVVINGQEVK1072 YALGERQSYK1082 GSPMEISLPI1092 ALSKNQEIVI1102 EISFETSPKS 1112 SALQWLTPEQ1122 TSGKEHPYLF1132 SQCQAIHCRA1142 ILPCQDTPSV1152 KLTYTAEVSV 1162 PKELVALMSA1172 IRDGETPDPE1182 DPSRKIYKFI1192 QKVPIPCYLI1202 ALVVGALESR 1212 QIGPRTLVWS1222 EKEQVEKSAY1232 EFSETESMLK1242 IAEDLGGPYV1252 WGQYDLLVLP 1262 PSFPYGGMEN1272 PCLTFVTPTL1282 LAGDKSLSNV1292 IAHEISHSWT1302 GNLVTNKTWD 1312 HFWLNEGHTV1322 YLERHICGRL1332 FGEKFRHFNA1342 LGGWGELQNS1352 VKTFGETHPF 1362 TKLVVDLTDI1372 DPDVAYSSVP1382 YEKGFALLFY1392 LEQLLGGPEI1402 FLGFLKAYVE 1412 KFSYKSITTD1422 DWKDFLYSYF1432 KDKVDVLNQV1442 DWNAWLYSPG1452 LPPIKPNYDM 1462 TLTNACIALS1472 QRWITAKEDD1482 LNSFNATDLK1492 DLSSHQLNEF1502 LAQTLQRAPL 1512 PLGHIKRMQE1522 VYNFNAINNS1532 EIRFRWLRLC1542 IQSKWEDAIP1552 LALKMATEQG 1562 RMKFTRPLFK1572 DLAAFDKSHD1582 QAVRTYQEHK1592 ASMHPVTAML1602 VGKDLKVD |
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|
|
GLN1134
3.951
GLN1136
2.769
ALA1137
3.803
TYR1267
3.374
GLY1269
3.294
MET1270
3.591
GLU1271
3.044
HIS1295
3.131
GLU1296
2.697
HIS1299
3.115
TRP1311
3.307
ASP1312
4.993
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}-1-pyrrolidinyl]butanoic acid (DG-051) as a novel leukotriene A4 hydrolase inhibitor of ... J Med Chem. 2010 Jan 28;53(2):573-85. | ||||
| REF 2 | Structure of human Leukotriene A4 hydrolase in complex with inhibitor sc57461A | ||||
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