Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T15334 | Target Info | |||
| Target Name | Cholesteryl ester transfer protein (CETP) | ||||
| Synonyms | Lipid transfer protein I; Cholesterol ester transfer protein | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CETP | ||||
| Biochemical Class | Bactericidal permeability increasing protein | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Cholesteryl oleate | Ligand Info | |||
| Canonical SMILES | CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C | ||||
| InChI | 1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 | ||||
| InChIKey | RJECHNNFRHZQKU-RMUVNZEASA-N | ||||
| PubChem Compound ID | 5283632 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2OBD Crystal Structure of Cholesteryl Ester Transfer Protein | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
TSHEAGIVCR
14 ITKPALLVLN24 HETAKVIQTA34 FQRASYPDIT44 GEKAMMLLGQ54 VKYGLHNIQI 64 SHLSIASSQV74 ELVEAKSIDV84 SIQDVSVVFK94 GTLKYGYTTA104 WWLGIDQSID 114 FEIDSAIDLQ124 INTQLTADSG134 RVRTDAPDCY144 LSFHKLLLHL154 QGEREPGWIK 164 QLFTNFISFT174 LKLVLKGQIC184 KEINVISNIM194 ADFVQTRAAS204 ILSDGDIGVD 214 ISLTGDPVIT224 ASYLESHHKG234 HFIYKDVSED244 LPLPTFSPTL254 LGDSRMLYFW 264 FSERVFHSLA274 KVAFQDGRLM284 LSLMGDEFKA294 VLETWGFNTN304 QEIFQEVVGG 314 FPSQAQVTVH324 CLKMPKISCQ334 NKGVVVDSSV344 MVKFLFPRPD354 QQHSVAYTFE 364 EDIVTTVQAS374 YSKKKLFLSL384 LDFQITPKTV394 SNLTESSSES404 IQSFLQSMIT 414 AVGIPEVMSR424 LEVVFTALMN434 SKGVSLFDII444 NPEIITRDGF454 LLLQMDFGFP 464 EHLLVDFLQS474 LS
|
|||||
|
|
ILE11
3.722
CYS13
4.085
ILE15
3.573
LEU23
4.220
THR27
3.717
VAL30
4.007
ILE31
3.737
ILE82
3.727
VAL84
3.845
ILE86
4.880
ILE125
3.796
THR127
3.745
LEU129
4.708
VAL136
3.647
THR138
3.829
ILE187
4.527
SER191
3.847
ALA195
3.954
VAL198
3.473
GLN199
3.503
ALA202
3.580
ILE205
4.301
LEU206
3.905
ILE215
4.109
LEU228
3.562
SER230
3.632
HIS232
3.182
LEU261
3.552
PHE263
3.652
PHE265
3.917
PHE270
4.091
LEU285
4.894
LEU287
3.951
PHE292
3.284
VAL295
3.763
LEU296
3.832
VAL321
3.619
VAL323
3.462
ILE331
4.738
VAL338
4.055
VAL340
3.436
SER342
4.846
VAL344
4.375
VAL346
4.096
PHE348
4.454
ILE367
3.641
THR369
3.465
VAL371
3.969
ALA373
3.944
TYR375
3.638
LEU380
4.460
LEU382
3.772
MET412
4.029
ILE413
4.212
VAL416
3.610
GLY417
3.416
ILE418
3.891
VAL421
3.566
MET422
3.625
LEU425
3.523
PHE429
3.772
MET433
4.129
VAL438
3.803
PHE441
3.595
ILE443
4.096
PRO446
4.362
ILE448
3.985
LEU455
3.906
LEU457
3.438
MET459
3.948
PHE461
3.555
|
|||||
| PDB ID: 4EWS Crystal structure of cholesteryl ester transfer protein in complex with inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | Yes | [2] |
| PDB Sequence |
TSHEAGIVCR
14 ITKPALLVLN24 HETAKVIQTA34 FQRASYPDIT44 GEKAMMLLGQ54 VKYGLHNIQI 64 SHLSIASSQV74 ELVEAKSIDV84 SIQDVSVVFK94 GTLKYGYTTA104 WWLGIDQSID 114 FEIDSAIDLQ124 INTQLTADSG134 RVRTDAPDCY144 LSFHKLLLHL154 QGEREPGWIK 164 QLFTNFISFT174 LKLVLKGQIC184 KEINVISNIM194 ADFVQTRAAS204 ILSDGDIGVD 214 ISLTGDPVIT224 ASYLESHHKG234 HFIYKDVSED244 LPLPTFSPTL254 LGDSRMLYFW 264 FSERVFHSLA274 KVAFQDGRLM284 LSLMGDEFKA294 VLETWGFNTN304 QEIFQEVVGG 314 FPSQAQVTVH324 CLKMPKISCQ334 NKGVVVDSSV344 MVKFLFPRPD354 QQHSVAYTFE 364 EDIVTTVQAS374 YSKKKLFLSL384 LDFQITPKTV394 SNLTESSSES404 IQSFLQSMIT 414 AVGIPEVMSR424 LEVVFTALMN434 SKGVSLFDII444 NPEIITRDGF454 LLLQMDFGFP 464 EHLLVDFLQS474 LS
|
|||||
|
|
ILE15
3.647
ALA19
4.981
LEU20
3.693
LEU23
3.805
THR27
4.489
VAL30
3.679
ILE31
4.109
ILE82
3.971
VAL84
3.493
ILE125
3.926
THR127
3.959
THR138
4.344
ILE187
4.170
SER191
3.389
MET194
4.188
ALA195
4.727
VAL198
4.123
ILE205
4.963
LEU206
4.362
LEU228
4.431
LEU261
4.000
PHE263
4.168
PHE265
4.237
PHE270
3.982
LEU273
4.423
LEU287
4.214
PHE292
3.630
VAL295
3.852
LEU296
3.976
VAL321
3.743
VAL323
3.553
ILE331
4.953
VAL338
3.721
VAL340
3.786
SER342
4.386
VAL344
4.070
VAL346
3.856
PHE348
3.968
ILE367
3.680
THR369
3.403
VAL371
3.635
ALA373
3.910
TYR375
4.018
LEU380
4.467
LEU382
3.682
MET412
3.918
ILE413
3.840
VAL416
3.604
GLY417
3.407
ILE418
4.204
VAL421
3.625
MET422
3.462
LEU425
3.688
PHE429
3.802
MET433
3.259
VAL438
3.916
PHE441
3.769
ILE443
3.810
PRO446
3.718
ILE448
3.914
LEU455
3.838
LEU457
3.725
MET459
3.845
PHE461
3.345
PHE463
3.337
|
|||||
| PDB ID: 4F2A Crystal structure of cholestryl esters transfer protein in complex with inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 3.11 Å | Mutation | Yes | [2] |
| PDB Sequence |
TSHEAGIVCR
14 ITKPALLVLN24 HETAKVIQTA34 FQRASYPDIT44 GEKAMMLLGQ54 VKYGLHNIQI 64 SHLSIASSQV74 ELVEAKSIDV84 SIQDVSVVFK94 GTLKYGYTTA104 WWLGIDQSID 114 FEIDSAIDLQ124 INTQLTADSG134 RVRTDAPDCY144 LSFHKLLLHL154 QGEREPGWIK 164 QLFTNFISFT174 LKLVLKGQIC184 KEINVISNIM194 ADFVQTRAAS204 ILSDGDIGVD 214 ISLTGDPVIT224 ASYLESHHKG234 HFIYKDVSED244 LPLPTFSPTL254 LGDSRMLYFW 264 FSERVFHSLA274 KVAFQDGRLM284 LSLMGDEFKA294 VLETWGFNTN304 QEIFQEVVGG 314 FPSQAQVTVH324 CLKMPKISCQ334 NKGVVVDSSV344 MVKFLFPRPD354 QQHSVAYTFE 364 EDIVTTVQAS374 YSKKKLFLSL384 LDFQITPKTV394 SNLTESSSES404 IQSFLQSMIT 414 AVGIPEVMSR424 LEVVFTALMN434 SKGVSLFDII444 NPEIITRDGF454 LLLQMDFGFP 464 EHLLVDFLQS474 LS
|
|||||
|
|
ILE15
3.519
LEU20
3.781
LEU23
3.474
VAL30
4.114
ILE31
4.891
ILE82
3.701
VAL84
3.724
THR127
4.055
LEU129
4.728
THR138
3.870
ILE187
4.838
SER191
3.277
MET194
3.878
ALA195
4.143
VAL198
3.418
LEU228
3.937
LEU261
3.707
PHE263
3.884
PHE270
3.731
LEU273
4.616
LEU287
3.975
PHE292
4.145
VAL295
3.945
LEU296
3.864
VAL321
4.063
VAL323
3.572
ILE331
4.989
VAL338
3.723
VAL340
3.562
SER342
4.864
VAL344
4.059
VAL346
3.904
PHE348
4.265
ILE367
3.642
THR369
3.467
VAL371
3.570
ALA373
3.842
TYR375
3.751
LEU380
4.336
LEU382
3.983
MET412
3.759
ILE413
3.665
VAL416
3.549
GLY417
3.422
ILE418
3.860
VAL421
3.544
MET422
3.555
LEU425
3.437
PHE429
3.696
MET433
3.695
VAL438
3.794
PHE441
3.452
ILE443
4.193
PRO446
4.010
ILE448
3.679
LEU455
3.938
LEU457
3.680
MET459
3.978
PHE461
3.593
PHE463
3.414
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of cholesteryl ester transfer protein reveals a long tunnel and four bound lipid molecules. Nat Struct Mol Biol. 2007 Feb;14(2):106-13. | ||||
| REF 2 | Crystal structures of cholesteryl ester transfer protein in complex with inhibitors. J Biol Chem. 2012 Oct 26;287(44):37321-9. | ||||
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