Target Binding Site Detail
Target General Information | Top | ||||
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Target ID | T63068 | Target Info | |||
Target Name | Serum albumin (ALB) | ||||
Synonyms | Serum albumin | ||||
Target Type | Successful Target | ||||
Gene Name | ALB | ||||
UniProt ID |
Ligand General Information | Top | ||||
---|---|---|---|---|---|
Ligand Name | Levothyroxine | Ligand Info | |||
Canonical SMILES | C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N | ||||
InChI | 1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 | ||||
InChIKey | XUIIKFGFIJCVMT-LBPRGKRZSA-N | ||||
PubChem Compound ID | 5819 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 1HK4 HUMAN SERUM ALBUMIN COMPLEXED WITH THYROXINE (3,3',5,5'-TETRAIODO-L-THYRONINE) and myristic acid (tetradecanoic acid) | ||||||
Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
PDB Sequence |
HKSEVAHRFK
12 DLGEENFKAL22 VLIAFAQYLQ32 QCPFEDHVKL42 VNEVTEFAKT52 CVADESAENC 62 DKSLHTLFGD72 KLCTVATLRE82 TYGEMADCCA92 KQEPERNECF102 LQHKDDNPNL 112 PRLVRPEVDV122 MCTAFHDNEE132 TFLKKYLYEI142 ARRHPYFYAP152 ELLFFAKRYK 162 AAFTECCQAA172 DKAACLLPKL182 DELRDEGKAS192 SAKQRLKCAS202 LQKFGERAFK 212 AWAVARLSQR222 FPKAEFAEVS232 KLVTDLTKVH242 TECCHGDLLE252 CADDRADLAK 262 YICENQDSIS272 SKLKECCEKP282 LLEKSHCIAE292 VENDEMPADL302 PSLAADFVES 312 KDVCKNYAEA322 KDVFLGMFLY332 EYARRHPDYS342 VVLLLRLAKT352 YETTLEKCCA 362 AADPHECYAK372 VFDEFKPLVE382 EPQNLIKQNC392 ELFEQLGEYK402 FQNALLVRYT 412 KKVPQVSTPT422 LVEVSRNLGK432 VGSKCCKHPE442 AKRMPCAEDY452 LSVVLNQLCV 462 LHEKTPVSDR472 VTKCCTESLV482 NRRPCFSALE492 VDETYVPKEF502 NAETFTFHAD 512 ICTLSEKERQ522 IKKQTALVEL532 VKHKPKATKE542 QLKAVMDDFA552 AFVEKCCKAD 562 DKETCFAEEG572 KKLVAASQAA582 LG
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PDB ID: 1HK1 HUMAN SERUM ALBUMIN COMPLEXED WITH THYROXINE (3,3',5,5'-TETRAIODO-L-THYRONINE) | ||||||
Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [1] |
PDB Sequence |
SEVAHRFKDL
14 GEENFKALVL24 IAFAQYLQQC34 PFEDHVKLVN44 EVTEFAKTCV54 ADESAENCDK 64 SLHTLFGDKL74 CTDCCAKQEP96 ERNECFLQHK106 DDNPNLPRLV116 RPEVDVMCTA 126 FHDNEETFLK136 KYLYEIARRH146 PYFYAPELLF156 FAKRYKAAFT166 ECCQAADKAA 176 CLLPKLDELR186 DEGKASSAKQ196 RLKCASLQKF206 GERAFKAWAV216 ARLSQRFPKA 226 EFAEVSKLVT236 DLTKVHTECC246 HGDLLECADD256 RADLAKYICE266 NQDSISSKLK 276 ECCEKPLLEK286 SHCIAEVEND296 EMPADLPSLA306 ADFVESKDVC316 KNYAEAKDVF 326 LGMFLYEYAR336 RHPDYSVVLL346 LRLAKTYETT356 LEKCCAAADP366 HECYAKVFDE 376 FKPLVEEPQN386 LIKQNCELFE396 QLGEYKFQNA406 LLVRYTKKVP416 QVSTPTLVEV 426 SRNLGKVGSK436 CCKHPEAKRM446 PCAEDYLSVV456 LNQLCVLHEK466 TPVSDRVTKC 476 CTESLVNRRP486 CFSALEVDET496 YVPKEFNAET506 FTFHADICTL516 SEKERQIKKQ 526 TALVELVKHK536 PKATKEQLKA546 VMDDFAAFVE556 KCCKADDKET566 CFA |
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TYR150
3.161
LYS195
3.668
GLN196
4.745
LYS199
2.771
PHE211
4.385
TRP214
3.569
ALA215
4.398
ARG218
3.018
LEU219
3.515
ARG222
2.894
PHE223
4.734
LEU238
3.196
HIS242
3.829
ARG257
2.649
LEU260
4.114
SER287
4.453
ILE290
3.242
ALA291
3.724
GLU292
4.725
VAL293
4.322
LEU387
3.388
GLN390
3.607
ASN391
3.220
LEU394
3.842
PHE403
4.778
ALA406
3.516
LEU407
3.322
ARG410
3.415
TYR411
2.862
LYS414
3.695
LEU430
4.947
LEU453
3.855
PHE488
4.917
SER489
2.694
PHE502
3.805
GLU505
4.163
THR506
3.034
PHE507
3.302
THR508
2.725
PHE509
4.421
HIS510
3.746
ILE513
3.463
LEU516
4.695
ARG521
4.840
LYS524
3.467
LYS525
3.680
THR527
4.259
ALA528
2.736
LEU529
4.858
GLU531
3.679
LEU532
3.116
HIS535
4.056
VAL547
3.416
MET548
3.620
PHE551
3.378
ALA552
3.983
VAL555
3.899
PHE568
3.687
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PDB ID: 1HK5 HUMAN SERUM ALBUMIN MUTANT R218H COMPLEXED WITH THYROXINE (3,3',5,5'-TETRAIODO-L-THYRONINE) and myristic acid (tetradecanoic acid) | ||||||
Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [1] |
PDB Sequence |
HKSEVAHRFK
12 DLGEENFKAL22 VLIAFAQYLQ32 QCPFEDHVKL42 VNEVTEFAKT52 CVADESAENC 62 DKSLHTLFGD72 KLCTVATLRE82 TYGEMADCCA92 KQEPERNECF102 LQHKDDNPNL 112 PRLVRPEVDV122 MCTAFHDNEE132 TFLKKYLYEI142 ARRHPYFYAP152 ELLFFAKRYK 162 AAFTECCQAA172 DKAACLLPKL182 DELRDEGKAS192 SAKQRLKCAS202 LQKFGERAFK 212 AWAVAHLSQR222 FPKAEFAEVS232 KLVTDLTKVH242 TECCHGDLLE252 CADDRADLAK 262 YICENQDSIS272 SKLKECCEKP282 LLEKSHCIAE292 VENDEMPADL302 PSLAADFVES 312 KDVCKNYAEA322 KDVFLGMFLY332 EYARRHPDYS342 VVLLLRLAKT352 YETTLEKCCA 362 AADPHECYAK372 VFDEFKPLVE382 EPQNLIKQNC392 ELFEQLGEYK402 FQNALLVRYT 412 KKVPQVSTPT422 LVEVSRNLGK432 VGSKCCKHPE442 AKRMPCAEDY452 LSVVLNQLCV 462 LHEKTPVSDR472 VTKCCTESLV482 NRRPCFSALE492 VDETYVPKEF502 NAETFTFHAD 512 ICTLSEKERQ522 IKKQTALVEL532 VKHKPKATKE542 QLKAVMDDFA552 AFVEKCCKAD 562 DKETCFAEEG572 KKLVAASQAA582 LG
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PDB ID: 1HK2 HUMAN SERUM ALBUMIN MUTANT R218H COMPLEXED WITH THYROXINE (3,3',5,5'-TETRAIODO-L-THYRONINE) | ||||||
Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [1] |
PDB Sequence |
SEVAHRFKDL
14 GEENFKALVL24 IAFAQYLQQC34 PFEDHVKLVN44 EVTEFAKTCV54 ADESAENCDK 64 SLHTLFGDKL74 CTDCCAKQEP96 ERNECFLQHK106 DDNPNLPRLV116 RPEVDVMCTA 126 FHDNEETFLK136 KYLYEIARRH146 PYFYAPELLF156 FAKRYKAAFT166 ECCQAADKAA 176 CLLPKLDELR186 DEGKASSAKQ196 RLKCASLQKF206 GERAFKAWAV216 AHLSQRFPKA 226 EFAEVSKLVT236 DLTKVHTECC246 HGDLLECADD256 RADLAKYICE266 NQDSISSKLK 276 ECCEKPLLEK286 SHCIAEVEND296 EMPADLPSLA306 ADFVESKDVC316 KNYAEAKDVF 326 LGMFLYEYAR336 RHPDYSVVLL346 LRLAKTYETT356 LEKCCAAADP366 HECYAKVFDE 376 FKPLVEEPQN386 LIKQNCELFE396 QLGEYKFQNA406 LLVRYTKKVP416 QVSTPTLVEV 426 SRNLGKVGSK436 CCKHPEAKRM446 PCAEDYLSVV456 LNQLCVLHEK466 TPVSDRVTKC 476 CTESLVNRRP486 CFSALEVDET496 YVPKEFNAET506 FTFHADICTL516 SEKERQIKKQ 526 TALVELVKHK536 PKATKEQLKA546 VMDDFAAFVE556 KCCKADDKET566 CFAEEGKKLV 576
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T44 or .T442 or .T443 or :3T44;style chemicals stick;color identity;select .A:150 or .A:195 or .A:196 or .A:199 or .A:211 or .A:214 or .A:215 or .A:218 or .A:219 or .A:222 or .A:223 or .A:238 or .A:242 or .A:257 or .A:260 or .A:264 or .A:287 or .A:290 or .A:291 or .A:293 or .A:387 or .A:390 or .A:391 or .A:394 or .A:403 or .A:406 or .A:407 or .A:410 or .A:411 or .A:414 or .A:430 or .A:453 or .A:485 or .A:488 or .A:489 or .A:502 or .A:505 or .A:506 or .A:507 or .A:508 or .A:509 or .A:510 or .A:513 or .A:516 or .A:521 or .A:524 or .A:525 or .A:527 or .A:528 or .A:529 or .A:531 or .A:532 or .A:535 or .A:547 or .A:548 or .A:551 or .A:552 or .A:554 or .A:555 or .A:568 or .A:575 or .A:576; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR150
3.020
LYS195
4.423
GLN196
4.629
LYS199
2.650
PHE211
4.272
TRP214
4.022
ALA215
4.193
HIS218
3.213
LEU219
3.777
ARG222
3.338
PHE223
4.989
LEU238
3.438
HIS242
3.947
ARG257
2.695
LEU260
4.396
ILE264
4.938
SER287
4.551
ILE290
3.294
ALA291
3.735
VAL293
4.295
LEU387
3.335
GLN390
3.404
ASN391
3.068
LEU394
3.420
PHE403
4.626
ALA406
3.720
LEU407
3.322
ARG410
4.038
TYR411
2.564
LYS414
3.431
LEU430
4.899
LEU453
3.946
ARG485
4.737
PHE488
4.946
SER489
2.747
PHE502
3.727
GLU505
4.320
THR506
3.377
PHE507
3.203
THR508
2.844
PHE509
4.403
HIS510
4.033
ILE513
3.385
LEU516
4.277
ARG521
4.722
LYS524
3.215
LYS525
3.884
THR527
4.225
ALA528
2.647
LEU529
4.746
GLU531
3.514
LEU532
3.132
HIS535
4.019
VAL547
3.331
MET548
3.617
PHE551
3.440
ALA552
4.015
PHE554
4.807
VAL555
4.064
PHE568
3.921
LEU575
4.097
VAL576
3.281
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PDB ID: 1HK3 Human serum albumin mutant r218p complexed with thyroxine (3,3',5,5'-tetraiodo-l-thyronine) | ||||||
Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [1] |
PDB Sequence |
SEVAHRFKDL
14 GEENFKALVL24 IAFAQYLQQC34 PFEDHVKLVN44 EVTEFAKTCV54 ADESAENCDK 64 SLHTLFGDKL74 CTDCCAKQEP96 ERNECFLQHK106 DDNPNLPRLV116 RPEVDVMCTA 126 FHDNEETFLK136 KYLYEIARRH146 PYFYAPELLF156 FAKRYKAAFT166 ECCQAADKAA 176 CLLPKLDELR186 DEGKASSAKQ196 RLKCASLQKF206 GERAFKAWAV216 APLSQRFPKA 226 EFAEVSKLVT236 DLTKVHTECC246 HGDLLECADD256 RADLAKYICE266 NQDSISSKLK 276 ECCEKPLLEK286 SHCIAEVEND296 EMPADLPSLA306 ADFVESKDVC316 KNYAEAKDVF 326 LGMFLYEYAR336 RHPDYSVVLL346 LRLAKTYETT356 LEKCCAAADP366 HECYAKVFDE 376 FKPLVEEPQN386 LIKQNCELFE396 QLGEYKFQNA406 LLVRYTKKVP416 QVSTPTLVEV 426 SRNLGKVGSK436 CCKHPEAKRM446 PCAEDYLSVV456 LNQLCVLHEK466 TPVSDRVTKC 476 CTESLVNRRP486 CFSALEVDET496 YVPKEFNAET506 FTFHADICTL516 SEKERQIKKQ 526 TALVELVKHK536 PKATKEQLKA546 VMDDFAAFVE556 KCCKADDKET566 CFAEEGKKL |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T44 or .T442 or .T443 or :3T44;style chemicals stick;color identity;select .A:150 or .A:195 or .A:196 or .A:199 or .A:211 or .A:214 or .A:215 or .A:218 or .A:219 or .A:222 or .A:223 or .A:238 or .A:242 or .A:257 or .A:260 or .A:287 or .A:290 or .A:291 or .A:293 or .A:387 or .A:390 or .A:391 or .A:394 or .A:403 or .A:406 or .A:407 or .A:410 or .A:411 or .A:414 or .A:430 or .A:453 or .A:489 or .A:502 or .A:505 or .A:506 or .A:507 or .A:508 or .A:509 or .A:510 or .A:513 or .A:516 or .A:521 or .A:524 or .A:525 or .A:527 or .A:528 or .A:531 or .A:532 or .A:535 or .A:547 or .A:548 or .A:551 or .A:552 or .A:555 or .A:568 or .A:575; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR150
3.005
LYS195
3.421
GLN196
4.691
LYS199
2.969
PHE211
4.697
TRP214
3.455
ALA215
4.406
PRO218
3.224
LEU219
3.540
ARG222
3.332
PHE223
4.894
LEU238
3.346
HIS242
3.818
ARG257
3.049
LEU260
4.609
SER287
4.596
ILE290
3.409
ALA291
3.863
VAL293
4.268
LEU387
3.478
GLN390
3.220
ASN391
3.293
LEU394
4.093
PHE403
4.674
ALA406
3.532
LEU407
3.394
ARG410
3.175
TYR411
2.763
LYS414
3.811
LEU430
4.704
LEU453
3.985
SER489
2.681
PHE502
3.790
GLU505
4.294
THR506
3.407
PHE507
3.273
THR508
2.686
PHE509
4.367
HIS510
4.002
ILE513
3.936
LEU516
4.706
ARG521
4.889
LYS524
3.143
LYS525
3.796
THR527
4.112
ALA528
3.141
GLU531
3.725
LEU532
3.340
HIS535
4.155
VAL547
3.317
MET548
3.805
PHE551
3.556
ALA552
4.231
VAL555
4.058
PHE568
4.044
LEU575
3.354
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References | Top | ||||
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REF 1 | Structural basis of albumin-thyroxine interactions and familial dysalbuminemic hyperthyroxinemia. Proc Natl Acad Sci U S A. 2003 May 27;100(11):6440-5. |
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