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-(pyridin-3-ylmethyl)aniline | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)NCC2=CN=CC=C2 | ||||
| InChI | 1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2 | ||||
| InChIKey | BJXLHKJBRORJJJ-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 1082702 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3FTV Leukotriene A4 hydrolase in complex with fragment N-(pyridin-3-ylmethyl)aniline | ||||||
| Method | X-ray diffraction | Resolution | 1.70 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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| PDB ID: 3FTW Leukotriene A4 hydrolase in complex with fragments N-(pyridin-3-ylmethyl)aniline and acetate | ||||||
| Method | X-ray diffraction | Resolution | 1.85 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography. J Med Chem. 2009 Aug 13;52(15):4694-715. | ||||
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