Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T87020 | Target Info | |||
| Target Name | FK506-binding protein 4 (FKBP4) | ||||
| Synonyms | p59; Peptidyl-prolyl cis-trans isomerase FKBP4; PPIase FKBP4; P59 protein; Immunophilin FKBP52; HSP-binding immunophilin; HSP binding immunophilin; HBI; FKBP59; FKBP52 protein; FKBP52; FKBP-52; FKBP-4; 59 kDa immunophilin; 52 kDa FKBP; 52 kDa FK506-binding protein; 52 kDa FK506 binding protein | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | FKBP4 | ||||
| Biochemical Class | Cis-trans-isomerase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Tacrolimus | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of FKBP52, Complex with FK506 | PDB:4LAX | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [1] |
| PDB Sequence |
GVDISPKQDE
31 GVLKVIKREG41 TGTEMPMIGD51 RVFVHYTGWL61 LDGTKFDSSL71 DRKDKFSFDL 81 GKGEVIKAWD91 IAIATMKVGE101 VCHITCKPEY111 AYGSAGSPPK121 IPPNATLVFE 131 VELFEFKGED141 LTEEEDGGII151 RRIQTRGEGY161 AKPNEGAIVE171 VALEGYYKDK 181 LFDQRELRFE191 IGEGENLDLP201 YGLERAIQRM211 EKGEHSIVYL221 KPSYAFGSVG 231 KEKFQIPPNA241 ELKYELHLKS251 FEKAKES
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| Ligand Name: Sirolimus | Ligand Info | |||||
| Structure Description | o-crystal structure of the PPIase domain of FKBP52, Rapamycin and the FRB fragment of mTOR | PDB:4DRJ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
PMEGVDISPK
28 QDEGVLKVIK38 REGTGTEMPM48 IGDRVFVHYT58 GWLLDGTKFD68 SSLDRKDKFS 78 FDLGKGEVIK88 AWDIAIATMK98 VGEVCHITCK108 PEYAYGSAGS118 PPKIPPNATL 128 VFEVELFEFK138 G
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| Ligand Name: {3-[(1r)-3-(3,4-Dimethoxyphenyl)-1-({[(2s)-1-(3,3-Dimethyl-2-Oxopentanoyl)piperidin-2-Yl]carbonyl}oxy)propyl]phenoxy}acetic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of FKBP52, Complex with I63 | PDB:4LAY | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
GVDISPKQDE
31 GVLKVIKREG41 TGTEMPMIGD51 RVFVHYTGWL61 LDGTKFDSSL71 DRKDKFSFDL 81 GKGEVIKAWD91 IAIATMKVGE101 VCHITCKPEY111 AYGSAGSPPK121 IPPNATLVFE 131 VELFEFKGED141 LTEEEDGGII151 RRIQTRGEGY161 AKPNEGAIVE171 VALEGYYKDK 181 LFDQRELRFE191 IGEGENLDLP201 YGLERAIQRM211 EKGEHSIVYL221 KPSYAFGSVG 231 KEKFQIPPNA241 ELKYELHLKS251 FEKA
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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 .I63 or .I632 or .I633 or :3I63;style chemicals stick;color identity;select .A:57 or .A:67 or .A:68 or .A:73 or .A:77 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:112 or .A:113 or .A:118 or .A:121 or .A:122 or .A:128 or .A:130; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(5-{[({3-[(1r)-1-[({(2s)-1-[(2s)-2-[(1s)-Cyclohex-2-En-1-Yl]-2-(3,4,5-Trimethoxyphenyl)acetyl]piperidin-2-Yl}carbonyl)oxy]-3-(3,4-Dimethoxyphenyl)propyl]phenoxy}acetyl)amino]methyl}-6-Hydroxy-3-Oxo-3h-Xanthen-9-Yl)benzoic Acid | Ligand Info | |||||
| Structure Description | The Fk1-Fk2 domains of FKBP52 in complex with iFit-FL | PDB:4TW8 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [3] |
| PDB Sequence |
EGVDISPKQD
30 EGVLKVIKRE40 GTGTEMPMIG50 DRVFVHYTGW60 LLDGTKFDSS70 LDRKDKFSFD 80 LGKGEVIKAW90 DIAIATMKVG100 EVCHITCKPE110 YAYGSAGSPP120 KIPPNATLVF 130 EVELFEFKGE140 DLTEEEDGGI150 IRRIQTRGEG160 YAKPNEGAIV170 EVALEGYYKD 180 KLFDQRELRF190 EIGEGENLDL200 PYGLERAIQR210 MEKGEHSIVY220 LKPSYAFGSV 230 GKEKFQIPPN240 AELKYELHLK250 SFEKA
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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 .37M or .37M2 or .37M3 or :337M;style chemicals stick;color identity;select .A:57 or .A:59 or .A:60 or .A:61 or .A:66 or .A:67 or .A:68 or .A:77 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:112 or .A:113 or .A:118 or .A:121 or .A:122 or .A:128 or .A:130; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2~{S})-5-carbamimidamido-2-[[(2~{S})-2-[[(2~{S})-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-2-yl]carbonylamino]-4-phenyl-butanoyl]amino]pentanoic acid | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF FK1 DOMAIN OF FKBP52 IN COMPLEX WITH A BIO-INSPIRED HYBRID FLUORESCENT LIGAND | PDB:6RCY | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [4] |
| PDB Sequence |
LPMEGVDISP
27 KQDEGVLKVI37 KREGTGTEMP47 MIGDRVFVHY57 TGWLLDGTKF67 DSSLDRKDKF 77 SFDLGKGEVI87 KAWDIAIATM97 KVGEVCHITC107 KPEYAYGSAG117 SPPKIPPNAT 127 LVFEVELFEF137 KGEDLTEEED147 G
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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 .K0T or .K0T2 or .K0T3 or :3K0T;style chemicals stick;color identity;select .A:57 or .A:67 or .A:68 or .A:77 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:113 or .A:118 or .A:121 or .A:122 or .A:130; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structures of the free and ligand-bound FK1-FK2 domain segment of FKBP52 reveal a flexible inter-domain hinge. J Mol Biol. 2013 Nov 15;425(22):4134-44. | ||||
| REF 2 | Large FK506-binding proteins shape the pharmacology of rapamycin. Mol Cell Biol. 2013 Apr;33(7):1357-67. | ||||
| REF 3 | Selective inhibitors of the FK506-binding protein 51 by induced fit. Nat Chem Biol. 2015 Jan;11(1):33-7. | ||||
| REF 4 | Bioinspired Hybrid Fluorescent Ligands for the FK1 Domain of FKBP52. J Med Chem. 2020 Sep 24;63(18):10330-10338. | ||||
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