Binding Site Information of Target
Target General Information | Top | ||||
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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 |
Drug Binding Sites of Target | Top | |||||
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Ligand Name: Sirolimus | Ligand Info | |||||
Structure Description | Co-crystal structure of the PPIase domain of FKBP51, Rapamycin and the FRB fragment of mTOR | PDB:4DRI | ||||
Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [1] |
PDB Sequence |
EQGEDITSKK
29 DRGVLKIVKR39 VGNGEETPMI49 GDKVYVHYKG59 KLSNGKKFDS69 SHDRNEPFVF 79 SLGKGQVIKA89 WDIGVATMKK99 GEICHLLCKP109 EYAYGSAGSL119 PKIPSNATLF 129 FEIELLDFKG139 E
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Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: Nicotinamide | Ligand Info | |||||
Structure Description | CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH NICOTINAMIDE | PDB:6TX6 | ||||
Method | X-ray diffraction | Resolution | 0.98 Å | Mutation | Yes | [2] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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Ligand Name: Tacrolimus | Ligand Info | |||||
Structure Description | Complex of Fk506 with the Fk1 domain mutant A19T of FKBP51 | PDB:3O5R | ||||
Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [3] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .FK5 or .FK52 or .FK53 or :3FK5;style chemicals stick;color identity;select .A:57 or .A:67 or .A:68 or .A:73 or .A:77 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: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: 4-methylimidazole | Ligand Info | |||||
Structure Description | CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH 4-METHYLIMIDAZOLE | PDB:6TX5 | ||||
Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | Yes | [2] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .4MZ or .4MZ2 or .4MZ3 or :34MZ;style chemicals stick;color identity;select .A:57 or .A:67 or .A:68 or .A:86 or .A:87 or .A:90 or .A:113 or .A:118 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-Cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-dione | Ligand Info | |||||
Structure Description | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 63 | PDB:7BA0 | ||||
Method | X-ray diffraction | Resolution | 1.14 Å | Mutation | Yes | [4] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 AHLLIKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .T5H or .T5H2 or .T5H3 or :3T5H;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: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:129 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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TYR57
2.871
GLY59
3.009
LYS60
2.860
LEU61
3.111
LYS66
2.730
PHE67
3.181
ASP68
2.189
ARG73
2.823
PHE77
2.839
GLY84
2.626
GLN85
2.372
VAL86
2.433
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Ligand Name: 2-Cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,24(28),25-hexaene-3,10-dione | Ligand Info | |||||
Structure Description | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 64a | PDB:7B9Y | ||||
Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | Yes | [4] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 AHLLIKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .T5B or .T5B2 or .T5B3 or :3T5B;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:88 or .A:90 or .A:112 or .A:113 or .A:118 or .A:121 or .A:122 or .A:128 or .A:129 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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TYR57
3.015
GLY59
2.850
LYS60
2.701
LEU61
2.778
LYS66
2.774
PHE67
3.095
ASP68
2.280
PHE77
2.799
GLY84
2.503
GLN85
2.393
VAL86
2.390
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Ligand Name: 2-Cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,20,24(28),25-heptaene-3,10-dione | Ligand Info | |||||
Structure Description | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 35-(E) | PDB:7B9Z | ||||
Method | X-ray diffraction | Resolution | 1.44 Å | Mutation | Yes | [4] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 AHLLIKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .T58 or .T582 or .T583 or :3T58;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:73 or .A:77 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:113 or .A:117 or .A:118 or .A:121 or .A:122 or .A:128 or .A:129 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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TYR57
2.199
GLY59
3.131
LYS60
2.825
LEU61
2.615
LYS66
2.552
PHE67
2.903
ASP68
2.208
ARG73
2.793
PHE77
2.686
GLY84
3.329
GLN85
2.343
VAL86
2.556
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Ligand Name: Isothiocyanic acid | Ligand Info | |||||
Structure Description | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 35-(E) | PDB:7B9Z | ||||
Method | X-ray diffraction | Resolution | 1.44 Å | Mutation | Yes | [4] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 AHLLIKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .IS8 or .IS82 or .IS83 or :3IS8;style chemicals stick;color identity;select .A:36 or .A:37 or .A:38 or .A:39 or .A:40 or .A:61 or .A:62 or .A:63 or .A:110 or .A:113 or .A:114 or .A:115 or .A:116 or .A:123 or .A:125 or .A:126 or .A:127; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: 4-Nitrophenol | Ligand Info | |||||
Structure Description | Complex of the Fk1 domain mutant A19T of FKBP51 with 4-Nitrophenol | PDB:5BXJ | ||||
Method | X-ray diffraction | Resolution | 1.24 Å | Mutation | Yes | [5] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKG
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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 .NPO or .NPO2 or .NPO3 or :3NPO;style chemicals stick;color identity;select .A:57 or .A:67 or .A:68 or .A:73 or .A:77 or .A:86 or .A:87 or .A:90 or .A:113 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: (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone | Ligand Info | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa- 1(24),20,22-triene-4,11,14,17-tetrone | PDB:7AOT | ||||
Method | X-ray diffraction | Resolution | 0.85 Å | Mutation | Yes | [6] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKG
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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 .RTQ or .RTQ2 or .RTQ3 or :3RTQ;style chemicals stick;color identity;select .A:57 or .A:59 or .A:60 or .A:61 or .A:68 or .A:70 or .A:71 or .A:77 or .A:79 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:121 or .A:122 or .A:128 or .A:129 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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TYR57
2.696
GLY59
2.568
LYS60
2.590
LEU61
3.326
ASP68
2.737
SER70
3.761
HIS71
3.514
PHE77
2.626
PHE79
4.484
GLY84
2.644
GLN85
2.395
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Ligand Name: (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | Ligand Info | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | PDB:7APW | ||||
Method | X-ray diffraction | Resolution | 0.89 Å | Mutation | Yes | [7] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .RSB or .RSB2 or .RSB3 or :3RSB;style chemicals stick;color identity;select .A:57 or .A:59 or .A:67 or .A:68 or .A:73 or .A:77 or .A:79 or .A:85 or .A:86 or .A:87 or .A:90 or .A:113 or .A:118 or .A:120 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~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid | Ligand Info | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with (2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic acid | PDB:7APS | ||||
Method | X-ray diffraction | Resolution | 0.94 Å | Mutation | Yes | [7] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .RR5 or .RR52 or .RR53 or :3RR5;style chemicals stick;color identity;select .A:57 or .A:67 or .A:68 or .A:77 or .A:85 or .A:86 or .A:87 or .A:90 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: (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | Ligand Info | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | PDB:5OBK | ||||
Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | Yes | [8] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .9QN or .9QN2 or .9QN3 or :39QN;style chemicals stick;color identity;select .A:57 or .A:67 or .A:68 or .A:77 or .A:85 or .A:86 or .A:87 or .A:90 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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Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: 2-[3-[(1S)-1-[(2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid | Ligand Info | |||||
Structure Description | Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5-dichlorophenylsulfonyl)piperidine-2-carbonyloxy)-3-(3,4-dimethoxy -phenyl)propyl)phenoxy)acetic acid | PDB:4DRQ | ||||
Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [9] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .0OS or .0OS2 or .0OS3 or :30OS;style chemicals stick;color identity;select .A:57 or .A:67 or .A:68 or .A:77 or .A:78 or .A:79 or .A:85 or .A:86 or .A:87 or .A:90 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-(3,4-Dimethoxyphenoxy)ethyl (2s)-1-[(2-Oxo-2,3-Dihydro-1,3-Benzothiazol-6-Yl)sulfonyl]piperidine-2-Carboxylate | Ligand Info | |||||
Structure Description | Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with 2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate | PDB:4JFM | ||||
Method | X-ray diffraction | Resolution | 1.02 Å | Mutation | Yes | [10] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .1KZ or .1KZ2 or .1KZ3 or :31KZ;style chemicals stick;color identity;select .A:57 or .A:67 or .A:68 or .A:73 or .A:77 or .A:85 or .A:86 or .A:87 or .A:90 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: (1s,5s,6r)-10-[(3,5-Dichlorophenyl)sulfonyl]-5-(2-Methoxyethoxy)-3-(2-Methoxyethyl)-3,10-Diazabicyclo[4.3.1]decan-2-One | Ligand Info | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | PDB:4TX0 | ||||
Method | X-ray diffraction | Resolution | 1.03 Å | Mutation | Yes | [11] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .384 or .3842 or .3843 or :3384;style chemicals stick;color identity;select .A:57 or .A:67 or .A:68 or .A:73 or .A:77 or .A:85 or .A:86 or .A:87 or .A:90 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-Hydroxypyridine | Ligand Info | |||||
Structure Description | CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH 2-PYRIDONE | PDB:6TX4 | ||||
Method | X-ray diffraction | Resolution | 1.06 Å | Mutation | Yes | [2] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .HRZ or .HRZ2 or .HRZ3 or :3HRZ;style chemicals stick;color identity;select .A:25 or .A:46 or .A:47 or .A:57 or .A:67 or .A:68 or .A:73 or .A:77 or .A:85 or .A:86 or .A:87 or .A:90 or .A:92 or .A:95 or .A:96 or .A:113 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: {3-[(1r)-3-(3,4-Dimethoxyphenyl)-1-({[(2s)-1-{[(1s,2r)-2-Ethyl-1-Hydroxycyclohexyl](Oxo)acetyl}piperidin-2-Yl]carbonyl}oxy)propyl]phenoxy}acetic Acid | Ligand Info | |||||
Structure Description | EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | PDB:4DRN | ||||
Method | X-ray diffraction | Resolution | 1.07 Å | Mutation | No | [12] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .0MC or .0MC2 or .0MC3 or :30MC;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:112 or .A:113 or .A:118 or .A:121 or .A:122 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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Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: (1s,5s,6r)-10-[(3,5-Dichlorophenyl)sulfonyl]-3-[2-(3,4-Dimethoxyphenoxy)ethyl]-5-Ethyl-3,10-Diazabicyclo[4.3.1]decan-2-One | Ligand Info | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one | PDB:4W9Q | ||||
Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | Yes | [13] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .3JP or .3JP2 or .3JP3 or :33JP;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: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: (1s,6r)-10-(1,3-Benzothiazol-6-Ylsulfonyl)-3-[2-(3,4-Dimethoxyphenoxy)ethyl]-3,10-Diazabicyclo[4.3.1]decan-2-One | Ligand Info | |||||
Structure Description | Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with compound (1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one | PDB:4JFJ | ||||
Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | Yes | [10] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .1KU or .1KU2 or .1KU3 or :31KU;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:90 or .A:112 or .A:113 or .A:118 or .A:119 or .A:120 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: (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | Ligand Info | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | PDB:7APQ | ||||
Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | Yes | [7] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .RQW or .RQW2 or .RQW3 or :3RQW;style chemicals stick;color identity;select .A:57 or .A:67 or .A:68 or .A:73 or .A:77 or .A:85 or .A:86 or .A:87 or .A:90 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~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone | Ligand Info | |||||
Structure Description | Structure of the FK1 domain of the FKBP51 G64S variant in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^5,^10]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone | PDB:8BA6 | ||||
Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | Yes | [14] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NSKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 AHLLIKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .S8N or .S8N2 or .S8N3 or :3S8N;style chemicals stick;color identity;select .A:57 or .A:59 or .A:60 or .A:61 or .A:68 or .A:70 or .A:71 or .A:77 or .A:79 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:121 or .A:122 or .A:128 or .A:129 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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TYR57
2.677
GLY59
2.497
LYS60
2.448
LEU61
2.999
ASP68
2.707
SER70
2.437
HIS71
2.639
PHE77
2.568
PHE79
4.455
GLY84
2.709
GLN85
2.473
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Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: SAFit1 | Ligand Info | |||||
Structure Description | Structure of the FK1 domain of the FKBP51 G64S variant in complex with SAFit1 | PDB:7R0L | ||||
Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | Yes | [14] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NSKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 AHLLIKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .GY1 or .GY12 or .GY13 or :3GY1;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:70 or .A:71 or .A:77 or .A:78 or .A:79 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:129 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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TYR57
2.731
GLY59
3.253
LYS60
2.848
LEU61
2.797
LYS66
2.915
PHE67
3.404
ASP68
2.103
SER70
2.430
HIS71
3.347
PHE77
2.532
VAL78
2.939
PHE79
2.653
GLY84
2.579
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Ligand Name: {3-[(1r)-3-(3,4-Dimethoxyphenyl)-1-({[(2s)-1-{[(1r,2s)-2-Ethyl-1-Hydroxycyclohexyl](Oxo)acetyl}piperidin-2-Yl]carbonyl}oxy)propyl]phenoxy}acetic Acid | Ligand Info | |||||
Structure Description | EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH (1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl (2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidine-2-carboxylate | PDB:4DRO | ||||
Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [12] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .0MD or .0MD2 or .0MD3 or :30MD;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:112 or .A:113 or .A:118 or .A:121 or .A:122 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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Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: 2-Piperidone | Ligand Info | |||||
Structure Description | CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH 2-PIPERIDONE | PDB:6TX7 | ||||
Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | Yes | [2] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .V1L or .V1L2 or .V1L3 or :3V1L;style chemicals stick;color identity;select .A:38 or .A:39 or .A:57 or .A:67 or .A:68 or .A:73 or .A:77 or .A:85 or .A:86 or .A:87 or .A:90 or .A:102 or .A:104 or .A:113 or .A:122 or .A:128 or .A:130 or .A:131; 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-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethanoic acid | Ligand Info | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with ((1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)acetic acid | PDB:7APT | ||||
Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | Yes | [7] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKG
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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 .RRZ or .RRZ2 or .RRZ3 or :3RRZ;style chemicals stick;color identity;select .A:57 or .A:67 or .A:68 or .A:77 or .A:85 or .A:86 or .A:87 or .A:90 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: (1s,6r)-3-[2-(3,4-Dimethoxyphenoxy)ethyl]-10-[(2-Oxo-2,3-Dihydro-1,3-Benzothiazol-6-Yl)sulfonyl]-3,10-Diazabicyclo[4.3.1]decan-2-One | Ligand Info | |||||
Structure Description | Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with (1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one | PDB:4JFK | ||||
Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | Yes | [10] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .JFK or .JFK2 or .JFK3 or :3JFK;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:90 or .A:112 or .A:113 or .A:118 or .A:119 or .A:120 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'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'-tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone | Ligand Info | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with (2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone | PDB:7AOU | ||||
Method | X-ray diffraction | Resolution | 1.16 Å | Mutation | Yes | [6] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .RTT or .RTT2 or .RTT3 or :3RTT;style chemicals stick;color identity;select .A:57 or .A:59 or .A:60 or .A:61 or .A:68 or .A:70 or .A:71 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: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: 6-({(1s,5r)-3-[2-(3,4-Dimethoxyphenoxy)ethyl]-2-Oxo-3,9-Diazabicyclo[3.3.1]non-9-Yl}sulfonyl)-1,3-Benzothiazol-2(3h)-One | Ligand Info | |||||
Structure Description | Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one | PDB:4JFL | ||||
Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | Yes | [10] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .1KY or .1KY2 or .1KY3 or :31KY;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:90 or .A:112 or .A:113 or .A:118 or .A:120 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: (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 | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with iFit4 | PDB:4TW7 | ||||
Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | Yes | [15] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .37K or .37K2 or .37K3 or :337K;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:78 or .A:79 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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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
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Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: (1s,5s,6r)-10-[(3,5-Dichlorophenyl)sulfonyl]-5-[(1r)-1,2-Dihydroxyethyl]-3-[2-(3,4-Dimethoxyphenoxy)ethyl]-3,10-Diazabicyclo[4.3.1]decan-2-One | Ligand Info | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one | PDB:4W9O | ||||
Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | Yes | [13] |
PDB Sequence |
TVTEQGEDIT
26 SKKDRGVLKI36 VKRVGNGEET46 PMIGDKVYVH56 YKGKLSNGKK66 FDSSHDRNEP 76 FVFSLGKGQV86 IKAWDIGVAT96 MKKGEICHLL106 CKPEYAYGSA116 GSLPKIPSNA 126 TLFFEIELLD136 FKG
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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 .3JQ or .3JQ2 or .3JQ3 or :33JQ;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: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: {3-[(1r)-1-[({(2s)-1-[(2s)-2-Cyclohexyl-2-(3,4,5-Trimethoxyphenyl)acetyl]piperidin-2-Yl}carbonyl)amino]-3-(3,4-Dimethoxyphenyl)propyl]phenoxy}acetic Acid | Ligand Info | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with the new synthetic ligand 2-(3-((R)-1-((S)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamido)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid | PDB:5DIU | ||||
Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [16] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .5BG or .5BG2 or .5BG3 or :35BG;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:73 or .A:77 or .A:78 or .A:79 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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TYR57
3.494
GLY59
4.118
LYS60
3.868
LEU61
4.080
LYS66
3.617
PHE67
4.551
ASP68
3.275
ARG73
4.709
PHE77
3.502
VAL78
3.773
PHE79
4.544
GLY84
3.184
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Ligand Name: (3-{(1r)-3-(3,4-Dimethoxyphenyl)-1-[({(2s)-1-[(2s)-2-(3,4,5-Trimethoxyphenyl)pent-4-Enoyl]piperidin-2-Yl}carbonyl)oxy]propyl}phenoxy)acetic Acid | Ligand Info | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with iFit1 | PDB:4TW6 | ||||
Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [15] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .37L or .37L2 or .37L3 or :337L;style chemicals stick;color identity;select .A:57 or .A:59 or .A:60 or .A:61 or .A:66 or .A:68 or .A:70 or .A:71 or .A:77 or .A:78 or .A:79 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 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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TYR57
3.491
GLY59
3.713
LYS60
3.612
LEU61
4.647
LYS66
3.997
ASP68
3.283
SER70
3.300
HIS71
4.569
PHE77
3.329
VAL78
3.653
PHE79
4.427
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Ligand Name: Hydantoin | Ligand Info | |||||
Structure Description | CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH HYDANTOIN | PDB:6TX9 | ||||
Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | Yes | [2] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .HYN or .HYN2 or .HYN3 or :3HYN;style chemicals stick;color identity;select .A:57 or .A:68 or .A:77 or .A:85 or .A:86 or .A:87 or .A:90 or .A:113 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: (1s,5s,6r)-10-[(3,5-Dichlorophenyl)sulfonyl]-5-[(1s)-1,2-Dihydroxyethyl]-3-[2-(3,4-Dimethoxyphenoxy)ethyl]-3,10-Diazabicyclo[4.3.1]decan-2-One | Ligand Info | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1S)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one | PDB:4W9P | ||||
Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [13] |
PDB Sequence |
TEQGEDITSK
28 KDRGVLKIVK38 RVGNGEETPM48 IGDKVYVHYK58 GKLSNGKKFD68 SSHDRNEPFV 78 FSLGKGQVIK88 AWDIGVATMK98 KGEICHLLCK108 PEYAYGSAGS118 LPKIPSNATL 128 FFEIELLDFK138 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 .3JR or .3JR2 or .3JR3 or :33JR;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: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: {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 | EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | PDB:4DRK | ||||
Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [12] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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: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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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Ligand Name: [(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate | Ligand Info | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with (S)-(R)-3-(3,4-dimethoxyphenyl)-1-(3-(2-morpholinoethoxy)phenyl)propyl 1-((1R,4aR,8aR)-4-oxodecahydronaphthalene-1-carbonyl)piperidine-2-carboxylate | PDB:6SAF | ||||
Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [17] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .L2Q or .L2Q2 or .L2Q3 or :3L2Q;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:78 or .A:79 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: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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TYR57
3.451
GLY59
3.778
LYS60
3.696
LEU61
4.195
LYS66
3.913
PHE67
4.773
ASP68
3.397
PHE77
3.557
VAL78
3.775
PHE79
4.378
GLY84
3.611
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Ligand Name: (2S,9S,12R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-23,26-dimethoxy-11,18,21-trioxa-4-azatetracyclo[20.2.2.113,17.04,9]heptacosa-1(24),13(27),14,16,22,25-hexaene-3,10-dione | Ligand Info | |||||
Structure Description | Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 55 | PDB:7AWX | ||||
Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [4] |
PDB Sequence |
APATVTEQGE
23 DITSKKDRGV33 LKIVKRVGNG43 EETPMIGDKV53 YVHYKGKLSN63 GKKFDSSHDR 73 NEPFVFSLGK83 GQVIKAWDIG93 VATMKKGEIA103 HLLIKPEYAY113 GSAGSLPKIP 123 SNATLFFEIE133 LLDFKG
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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 .S5W or .S5W2 or .S5W3 or :3S5W;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: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:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:128 or .A:129 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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TYR57
2.670
GLY59
3.005
LYS60
2.952
LEU61
2.614
LYS66
3.370
PHE67
4.000
ASP68
2.089
ARG73
2.824
PHE77
2.322
GLY84
4.273
GLN85
2.437
VAL86
2.487
ILE87
2.319
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Ligand Name: (1r)-3-(3,4-Dimethoxyphenyl)-1-{3-[2-(Morpholin-4-Yl)ethoxy]phenyl}propyl (2s)-1-[(2s,3r)-2-Cyclohexyl-3-Hydroxybutanoyl]piperidine-2-Carboxylate | Ligand Info | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with the new synthetic ligand (1R)-3-(3,4-dimethoxyphenyl)-1-f3-[2-(morpholin-4-yl)ethoxy]phenylgpropyl(2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate | PDB:5DIT | ||||
Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [18] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKGE
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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 .5B8 or .5B82 or .5B83 or :35B8;style chemicals stick;color identity;select .A:57 or .A:59 or .A:60 or .A:61 or .A:66 or .A:68 or .A:77 or .A:78 or .A:79 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: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: 1-[(9s,13r,13ar)-1,3-Dimethoxy-8-Oxo-5,8,9,10,11,12,13,13a-Octahydro-6h-9,13-Epiminoazocino[2,1-A]isoquinolin-14-Yl]-2-(3,4,5-Trimethoxyphenyl)ethane-1,2-Dione | Ligand Info | |||||
Structure Description | Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with compound 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione | PDB:4JFI | ||||
Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | Yes | [10] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKG
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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 .1KT or .1KT2 or .1KT3 or :31KT;style chemicals stick;color identity;select .A:57 or .A:67 or .A:68 or .A:73 or .A:77 or .A:85 or .A:86 or .A:87 or .A:90 or .A:113 or .A:118 or .A:120 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: (2s)-N-(1-Carbamoylcyclopentyl)-1-[(2s)-2-Cyclohexyl-2-(3,4,5-Trimethoxyphenyl)acetyl]piperidine-2-Carboxamide | Ligand Info | |||||
Structure Description | The Fk1 domain of FKBP51 in complex with the new synthetic ligand (S)-N-(1-carbamoylcyclopentyl)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamide | PDB:5DIV | ||||
Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [16] |
PDB Sequence |
GAPATVTEQG
22 EDITSKKDRG32 VLKIVKRVGN42 GEETPMIGDK52 VYVHYKGKLS62 NGKKFDSSHD 72 RNEPFVFSLG82 KGQVIKAWDI92 GVATMKKGEI102 CHLLCKPEYA112 YGSAGSLPKI 122 PSNATLFFEI132 ELLDFKG
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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 .5BH or .5BH2 or .5BH3 or :35BH;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:73 or .A:77 or .A:85 or .A:86 or .A:87 or .A:90 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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References | Top | ||||
---|---|---|---|---|---|
REF 1 | Large FK506-binding proteins shape the pharmacology of rapamycin. Mol Cell Biol. 2013 Apr;33(7):1357-67. | ||||
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. | ||||
REF 3 | Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90. Acta Crystallogr D Biol Crystallogr. 2011 Jun;67(Pt 6):549-59. | ||||
REF 4 | Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors. J Med Chem. 2021 Mar 25;64(6):3320-3349. | ||||
REF 5 | The environmental endocrine disruptor p-nitrophenol interacts with FKBP51, a positive regulator of androgen receptor and inhibits androgen receptor signaling in human cells. J Hazard Mater. 2016 Apr 15;307:193-201. | ||||
REF 6 | Macrocyclic FKBP51 Ligands Define a Transient Binding Mode with Enhanced Selectivity. Angew Chem Int Ed Engl. 2021 Jun 7;60(24):13257-13263. | ||||
REF 7 | Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides. Chem Sci. 2021 Nov 3;12(44):14758-14765. | ||||
REF 8 | Chemogenomic Profiling of Human and Microbial FK506-Binding Proteins. J Med Chem. 2018 Apr 26;61(8):3660-3673. | ||||
REF 9 | Exploration of pipecolate sulfonamides as binders of the FK506-binding proteins 51 and 52. J Med Chem. 2012 May 10;55(9):4123-31. | ||||
REF 10 | Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control. J Med Chem. 2013 May 23;56(10):3922-35. | ||||
REF 11 | Stereoselective construction of the 5-hydroxy diazabicyclo[4.3.1]decane-2-one scaffold, a privileged motif for FK506-binding proteins. Org Lett. 2014 Oct 17;16(20):5254-7. | ||||
REF 12 | Evaluation of synthetic FK506 analogues as ligands for the FK506-binding proteins 51 and 52. J Med Chem. 2012 May 10;55(9):4114-22. | ||||
REF 13 | Rational design and asymmetric synthesis of potent and neurotrophic ligands for FK506-binding proteins (FKBPs). Angew Chem Int Ed Engl. 2015 Jan 2;54(1):345-8. | ||||
REF 14 | Binding pocket stabilization by high-throughput screening of yeast display libraries. Front Mol Biosci. 2022 Nov 7;9:1023131. | ||||
REF 15 | Selective inhibitors of the FK506-binding protein 51 by induced fit. Nat Chem Biol. 2015 Jan;11(1):33-7. | ||||
REF 16 | Rapid, Structure-Based Exploration of Pipecolic Acid Amides as Novel Selective Antagonists of the FK506-Binding Protein 51. J Med Chem. 2016 Mar 24;59(6):2410-22. | ||||
REF 17 | A Novel Decalin-Based Bicyclic Scaffold for FKBP51-Selective Ligands. J Med Chem. 2020 Jan 9;63(1):231-240. | ||||
REF 18 | Structure-Affinity Relationship Analysis of Selective FKBP51 Ligands. J Med Chem. 2015 Oct 8;58(19):7796-806. |
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