Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T32972 | Target Info | |||
| Target Name | Lanosterol 14-alpha demethylase (CYP51A1) | ||||
| Synonyms | Cytochrome P450LI; Cytochrome P45014DM; Cytochrome P450-14DM; Cytochrome P450 51A1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CYP51A1 | ||||
| Biochemical Class | Cytochrome P450 family | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N-[(1r)-1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1h-Imidazol-1-Yl)ethyl]-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)benzamide | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)C(=O)NC(CN4C=CN=C4)C5=C(C=C(C=C5)C6=CC=C(C=C6)F)F | ||||
| InChI | 1S/C32H23F2N5O2/c33-26-13-10-21(11-14-26)25-12-15-27(28(34)18-25)29(19-39-17-16-35-20-39)36-30(40)22-6-8-24(9-7-22)32-38-37-31(41-32)23-4-2-1-3-5-23/h1-18,20,29H,19H2,(H,36,40)/t29-/m0/s1 | ||||
| InChIKey | YTJXXDVLDUKYHV-LJAQVGFWSA-N | ||||
| PubChem Compound ID | 119081677 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4UHL HUMAN STEROL 14-ALPHA DEMETHYLASE (CYP51) IN COMPLEX WITH VFV IN P1 SPACE GROUP | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
GKLPPYIFSP
67 IPFLGHAIAF77 GKSPIEFLEN87 AYEKYGPVFS97 FTMVGKTFTY107 LLGSDAAALL 117 FNSKNEDLNA127 EDVYSRLTTP137 VFGKGVAYDV147 PNPVFLEQKK157 MLKSGLNIAH 167 FKQHVSIIEK177 ETKEYFESWG187 ESGEKNVFEA197 LSELIILTAS207 HCLHGKEIRS 217 QLNEKVAQLY227 ADLDGGFSHA237 AWLLPGWLPL247 PSFRRRDRAH257 REIKDIFYKA 267 IQKRRQSQEK277 IDDILQTLLD287 ATYKDGRPLT297 DDEVAGMLIG307 LLLAGQHTSS 317 TTSAWMGFFL327 ARDKTLQKKC337 YLEQKTVCGE347 NLPPLTYDQL357 KDLNLLDRCI 367 KETLRLRPPI377 MIMMRMARTP387 QTVAGYTIPP397 GHQVCVSPTV407 NQRLKDSWVE 417 RLDFNPDRYL427 QDNPASGEKF437 AYVPFGAGRH447 RCIGENFAYV457 QIKTIWSTML 467 RLYEFDLIDG477 YFPTVNYTTM487 IHTPENPVIR497 YKRRS
|
|||||
|
|
PHE77
3.240
PHE98
4.333
MET100
3.456
VAL101
3.345
PHE105
3.337
TYR107
2.765
VAL130
4.402
TYR131
3.590
LEU134
3.390
THR135
3.817
PHE139
3.604
VAL143
4.301
ALA144
4.018
TYR145
4.174
PHE152
3.685
LEU159
3.228
PHE234
3.355
SER235
4.061
|
|||||
| PDB ID: 4UHI HUMAN STEROL 14-ALPHA DEMETHYLASE (CYP51) IN COMPLEX WITH VFV IN C121 SPACE GROUP | ||||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [1] |
| PDB Sequence |
PPYIFSPIPF
70 LGHAIAFGKS80 PIEFLENAYE90 KYGPVFSFTM100 VGKTFTYLLG110 SDAAALLFNS 120 KNEDLNAEDV130 YSRLTTPVFG140 KGVAYDVPNP150 VFLEQKKMLK160 SGLNIAHFKQ 170 HVSIIEKETK180 EYFESWGESG190 EKNVFEALSE200 LIILTASHCL210 HGKEIRSQLN 220 EKVAQLYADL230 DGGFSHAAWL240 LPGWLPLPSF250 RRRDRAHREI260 KDIFYKAIQK 270 RRQSQEKIDD280 ILQTLLDATY290 KDGRPLTDDE300 VAGMLIGLLL310 AGQHTSSTTS 320 AWMGFFLARD330 KTLQKKCYLE340 QKTVCGENLP350 PLTYDQLKDL360 NLLDRCIKET 370 LRLRPPIMIM380 MRMARTPQTV390 AGYTIPPGHQ400 VCVSPTVNQR410 LKDSWVERLD 420 FNPDRYLQDN430 PASGEKFAYV440 PFGAGRHRCI450 GENFAYVQIK460 TIWSTMLRLY 470 EFDLIDGYFP480 TVNYTTMIHT490 PENPVIRYKR500 RS
|
|||||
|
|
LEU71
4.420
ALA74
4.946
PHE77
3.281
PHE98
4.376
MET100
3.526
VAL101
3.513
PHE105
3.494
TYR107
2.753
VAL130
4.277
TYR131
3.641
LEU134
3.336
THR135
3.698
PHE139
3.393
VAL143
4.629
ALA144
3.992
TYR145
4.309
PHE152
3.368
LEU159
3.195
PHE234
3.389
SER235
3.779
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Human sterol 14Alpha-demethylase as a target for anticancer chemotherapy: towards structure-aided drug design. J Lipid Res. 2016 Aug;57(8):1552-63. | ||||
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