Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T98337 | Target Info | |||
| Target Name | FK506-binding protein 5 (FKBP5) | ||||
| Synonyms | Peptidyl-prolyl cis-trans isomerase FKBP5; PPIase FKBP5; HSP90-binding immunophilin; FKBP54; FKBP51; FKBP-51; FKBP-5; FF1 antigen; Androgen-regulated protein 6; AIG6; 54 kDa progesterone receptor-associated immunophilin; 51 kDa FKBP; 51 kDa FK506-binding protein | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | FKBP5 | ||||
| Biochemical Class | Cis-trans-isomerase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (1r)-3-(3,4-Dimethoxyphenyl)-1-{3-[2-(Morpholin-4-Yl)ethoxy]phenyl}propyl (2s)-1-[(2s)-2-[(1s)-Cyclohex-2-En-1-Yl]-2-(3,4,5-Trimethoxyphenyl)acetyl]piperidine-2-Carboxylate | Ligand Info | |||
| Canonical SMILES | COC1=C(C=C(C=C1)CCC(C2=CC(=CC=C2)OCCN3CCOCC3)OC(=O)C4CCCCN4C(=O)C(C5CCCC=C5)C6=CC(=C(C(=C6)OC)OC)OC)OC | ||||
| InChI | 1S/C46H60N2O10/c1-51-39-20-18-32(28-40(39)52-2)17-19-38(34-14-11-15-36(29-34)57-27-24-47-22-25-56-26-23-47)58-46(50)37-16-9-10-21-48(37)45(49)43(33-12-7-6-8-13-33)35-30-41(53-3)44(55-5)42(31-35)54-4/h7,11-12,14-15,18,20,28-31,33,37-38,43H,6,8-10,13,16-17,19,21-27H2,1-5H3/t33-,37+,38-,43+/m1/s1 | ||||
| InChIKey | LMMQNDBBWIKJQS-CNKHDIINSA-N | ||||
| PubChem Compound ID | 117072253 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4TW7 The Fk1 domain of FKBP51 in complex with iFit4 | ||||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | Yes | [1] |
| PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
|
|||||
|
|
TYR57
3.441
GLY59
3.793
LYS60
3.673
LEU61
4.193
LYS66
3.710
PHE67
4.442
ASP68
3.287
PHE77
3.590
VAL78
3.590
PHE79
4.632
GLY84
2.873
|
|||||
| PDB ID: 6TXX CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH SAFit2 | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [2] |
| PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
|
|||||
|
|
TYR57
3.543
GLY59
4.129
LYS60
3.866
LEU61
4.148
LYS66
3.772
PHE67
4.310
ASP68
3.272
ARG73
3.538
PHE77
3.192
VAL78
4.072
PHE79
3.833
GLY84
2.992
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Selective inhibitors of the FK506-binding protein 51 by induced fit. Nat Chem Biol. 2015 Jan;11(1):33-7. | ||||
| REF 2 | Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51. J Med Chem. 2020 Jun 11;63(11):5856-5864. | ||||
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