Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
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
FKBP5_HUMAN
Drug Binding Sites of Target  Top
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
DRGVLKIVKR
39
VGNGEETPMI
49
GDKVYVHYKG
59
KLSNGKKFDS
69

SHDRNEPFVF
79
SLGKGQVIKA
89
WDIGVATMKK
99
GEICHLLCKP
109
EYAYGSAGSL
119

PKIPSNATLF
129
FEIELLDFKG
139
E
Residue
Distance (Å)
TYR57
3.488
PHE67
3.426
ASP68
2.727
ARG73
3.106
PHE77
3.353
GLY84
2.659
GLN85
2.686
VAL86
3.210
Residue
Distance (Å)
ILE87
2.870
TRP90
3.491
TYR113
2.652
SER118
4.076
LYS121
4.921
ILE122
3.463
PHE130
3.699
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
Residue
Distance (Å)
THR46
2.765
TYR57
2.400
ASP68
3.160
ARG73
3.727
PHE77
3.525
GLN85
4.019
VAL86
2.528
Residue
Distance (Å)
ILE87
2.068
TRP90
2.755
ILE92
3.956
ALA95
2.313
THR96
2.671
TYR113
2.665
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
3.085
PHE67
3.361
ASP68
2.666
ARG73
3.583
PHE77
3.498
GLN85
3.470
VAL86
3.124
ILE87
2.899
Residue
Distance (Å)
TRP90
3.454
ALA112
3.380
TYR113
2.646
SER118
4.042
LYS121
3.432
ILE122
3.562
PHE130
3.576
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
2.647
PHE67
2.847
ASP68
1.789
VAL86
3.681
ILE87
2.583
TRP90
2.881
Residue
Distance (Å)
TYR113
2.301
SER118
4.985
ILE122
2.882
LEU128
4.882
PHE130
2.682
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
AHLLIKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
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
Residue
Distance (Å)
ILE87
2.075
LYS88
3.871
TRP90
2.688
ALA112
2.963
TYR113
1.873
SER118
2.624
LYS121
2.644
ILE122
2.375
LEU128
3.006
PHE129
4.723
PHE130
2.200
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
AHLLIKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
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
Residue
Distance (Å)
ILE87
2.107
LYS88
4.898
TRP90
2.751
ALA112
3.079
TYR113
1.657
SER118
2.250
LYS121
2.691
ILE122
2.305
LEU128
2.797
PHE129
4.466
PHE130
2.282
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
AHLLIKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
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
Residue
Distance (Å)
ILE87
2.182
LYS88
4.950
TRP90
2.648
TYR113
1.582
GLY117
4.025
SER118
2.217
LYS121
2.607
ILE122
2.174
LEU128
2.498
PHE129
4.470
PHE130
2.291
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
AHLLIKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
ILE36
4.453
VAL37
2.764
LYS38
3.953
ARG39
3.920
VAL40
2.848
LEU61
2.840
SER62
3.014
ASN63
3.015
GLU110
4.134
Residue
Distance (Å)
TYR113
4.469
GLY114
2.604
SER115
2.109
ALA116
3.461
PRO123
3.328
ASN125
3.665
ALA126
2.858
THR127
2.171
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKG
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
Residue
Distance (Å)
TYR57
2.483
PHE67
4.695
ASP68
3.208
ARG73
3.713
PHE77
2.784
Residue
Distance (Å)
VAL86
2.838
ILE87
2.254
TRP90
3.104
TYR113
2.082
PHE130
3.528
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKG
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
Residue
Distance (Å)
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
Residue
Distance (Å)
VAL86
2.355
ILE87
1.988
LYS88
4.167
TRP90
2.614
ALA112
2.976
TYR113
2.229
LYS121
2.377
ILE122
2.353
LEU128
2.819
PHE129
4.270
PHE130
2.396
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
1.824
GLY59
4.703
PHE67
2.575
ASP68
2.390
ARG73
2.698
PHE77
2.671
PHE79
4.980
GLN85
2.334
VAL86
2.522
Residue
Distance (Å)
ILE87
2.133
TRP90
2.697
TYR113
2.403
SER118
2.185
PRO120
3.938
LYS121
2.621
ILE122
2.813
LEU128
3.685
PHE130
2.548
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
3.384
PHE67
3.400
ASP68
3.372
PHE77
3.611
GLN85
3.410
VAL86
3.289
ILE87
2.829
Residue
Distance (Å)
TRP90
3.529
TYR113
2.610
SER118
3.070
LYS121
3.609
ILE122
3.889
LEU128
4.183
PHE130
3.447
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
3.440
PHE67
3.481
ASP68
3.328
PHE77
3.622
GLN85
3.740
VAL86
3.161
ILE87
2.857
Residue
Distance (Å)
TRP90
3.575
TYR113
2.731
SER118
3.003
LYS121
3.715
ILE122
3.945
LEU128
4.254
PHE130
3.401
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
3.383
PHE67
3.388
ASP68
2.960
PHE77
3.757
VAL78
4.015
PHE79
4.251
GLN85
2.967
VAL86
3.194
Residue
Distance (Å)
ILE87
3.024
TRP90
3.498
TYR113
2.945
SER118
2.823
LYS121
3.325
ILE122
3.633
LEU128
4.319
PHE130
3.406
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
3.466
PHE67
3.288
ASP68
3.396
ARG73
3.397
PHE77
3.672
GLN85
3.994
VAL86
3.142
ILE87
2.903
Residue
Distance (Å)
TRP90
3.494
TYR113
3.135
SER118
4.125
LYS121
4.081
ILE122
3.946
LEU128
4.468
PHE130
3.485
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
3.286
PHE67
3.488
ASP68
3.180
ARG73
3.715
PHE77
3.604
GLN85
3.681
VAL86
3.172
ILE87
2.889
Residue
Distance (Å)
TRP90
3.562
TYR113
2.680
SER118
3.032
LYS121
3.732
ILE122
3.880
LEU128
4.175
PHE130
3.351
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
ILE25
4.870
THR46
2.004
PRO47
4.888
TYR57
2.084
PHE67
3.845
ASP68
3.151
ARG73
4.314
PHE77
2.912
GLN85
4.136
Residue
Distance (Å)
VAL86
2.565
ILE87
2.043
TRP90
2.934
ILE92
4.465
ALA95
2.816
THR96
2.594
TYR113
3.262
PHE130
2.355
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
3.422
PHE67
3.465
ASP68
2.751
PHE77
3.550
GLY84
3.209
GLN85
3.080
VAL86
3.289
ILE87
2.943
Residue
Distance (Å)
LYS88
4.850
TRP90
3.418
ALA112
3.703
TYR113
2.727
SER118
3.670
LYS121
4.561
ILE122
3.485
PHE130
4.085
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
3.407
PHE67
3.459
ASP68
2.778
PHE77
3.747
GLY84
2.886
GLN85
3.359
VAL86
3.017
ILE87
2.822
Residue
Distance (Å)
TRP90
3.499
ALA112
3.531
TYR113
2.939
SER118
2.521
LYS121
3.134
ILE122
3.864
LEU128
4.439
PHE130
3.578
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
3.413
PHE67
3.500
ASP68
2.710
PHE77
3.683
GLY84
2.922
GLN85
3.335
VAL86
3.001
ILE87
2.797
TRP90
3.419
Residue
Distance (Å)
ALA112
3.348
TYR113
2.837
SER118
3.608
LEU119
3.883
PRO120
4.060
ILE122
3.403
LEU128
4.529
PHE130
3.454
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
3.392
PHE67
3.427
ASP68
3.332
ARG73
4.229
PHE77
3.536
GLN85
3.658
VAL86
3.098
ILE87
2.827
Residue
Distance (Å)
TRP90
3.571
TYR113
2.754
SER118
3.701
LYS121
3.546
ILE122
3.536
LEU128
4.440
PHE130
3.424
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NSKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
AHLLIKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
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
Residue
Distance (Å)
VAL86
2.387
ILE87
2.061
LYS88
4.650
TRP90
2.665
ALA112
2.879
TYR113
1.797
LYS121
2.586
ILE122
2.396
LEU128
2.886
PHE129
4.291
PHE130
2.268
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NSKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
AHLLIKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
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
Residue
Distance (Å)
GLN85
2.410
VAL86
2.509
ILE87
2.084
LYS88
4.662
TRP90
2.741
ALA112
3.164
TYR113
1.886
SER118
2.091
LYS121
2.131
ILE122
2.399
LEU128
2.523
PHE129
4.360
PHE130
2.422
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
3.283
PHE67
3.621
ASP68
3.311
PHE77
3.661
GLY84
3.174
GLN85
3.181
VAL86
3.327
ILE87
2.892
Residue
Distance (Å)
LYS88
4.892
TRP90
3.461
ALA112
3.670
TYR113
2.649
SER118
4.802
LYS121
4.097
ILE122
3.877
PHE130
4.117
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
LYS38
2.552
ARG39
2.159
TYR57
2.200
PHE67
3.325
ASP68
2.791
ARG73
4.721
PHE77
2.915
GLN85
4.313
VAL86
2.582
Residue
Distance (Å)
ILE87
2.016
TRP90
2.574
ILE102
2.366
HIS104
4.335
TYR113
3.063
ILE122
4.439
LEU128
4.875
PHE130
2.358
GLU131
3.938
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKG
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
Residue
Distance (Å)
TYR57
3.488
PHE67
3.430
ASP68
2.939
PHE77
3.625
GLN85
3.720
VAL86
3.070
ILE87
2.825
Residue
Distance (Å)
TRP90
3.593
TYR113
2.792
SER118
2.714
LYS121
3.383
ILE122
3.982
LEU128
4.487
PHE130
3.479
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
3.425
PHE67
3.537
ASP68
2.694
PHE77
3.713
GLY84
2.917
GLN85
3.464
VAL86
3.079
ILE87
2.843
TRP90
3.590
Residue
Distance (Å)
ALA112
3.435
TYR113
3.035
SER118
2.931
LEU119
3.079
PRO120
3.097
LYS121
3.443
ILE122
3.232
LEU128
4.377
PHE130
3.351
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
2.727
GLY59
3.890
LYS60
3.719
LEU61
4.364
ASP68
3.997
SER70
3.267
HIS71
4.249
PHE77
3.621
GLY84
3.217
GLN85
3.399
Residue
Distance (Å)
VAL86
3.406
ILE87
2.954
LYS88
4.879
TRP90
3.424
ALA112
3.600
TYR113
2.656
LYS121
3.611
ILE122
4.245
LEU128
4.277
PHE130
3.716
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
3.347
PHE67
3.543
ASP68
2.752
PHE77
3.679
GLY84
2.779
GLN85
3.219
VAL86
3.140
ILE87
2.777
TRP90
3.471
Residue
Distance (Å)
ALA112
4.050
TYR113
2.900
SER118
3.927
PRO120
4.696
LYS121
4.428
ILE122
3.178
LEU128
4.274
PHE130
3.279
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
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
Residue
Distance (Å)
GLN85
3.279
VAL86
3.255
ILE87
2.902
TRP90
3.403
ALA112
4.645
TYR113
2.663
SER118
3.608
LYS121
3.871
ILE122
3.926
LEU128
4.089
PHE130
3.799
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
SKKDRGVLKI
36
VKRVGNGEET
46
PMIGDKVYVH
56
YKGKLSNGKK
66

FDSSHDRNEP
76
FVFSLGKGQV
86
IKAWDIGVAT
96
MKKGEICHLL
106
CKPEYAYGSA
116

GSLPKIPSNA
126
TLFFEIELLD
136
FKG
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
Residue
Distance (Å)
TYR57
3.500
PHE67
3.379
ASP68
3.458
PHE77
3.639
GLY84
3.331
GLN85
3.592
VAL86
3.213
ILE87
2.889
Residue
Distance (Å)
TRP90
3.644
ALA112
3.281
TYR113
2.812
SER118
3.101
LYS121
4.118
ILE122
3.864
LEU128
4.155
PHE130
3.365
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
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
Residue
Distance (Å)
GLN85
3.335
VAL86
3.288
ILE87
2.862
TRP90
3.444
ALA112
4.194
TYR113
2.641
SER118
3.706
LYS121
3.584
ILE122
4.060
LEU128
3.702
PHE130
3.849
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
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
Residue
Distance (Å)
GLY84
3.159
GLN85
3.384
VAL86
3.346
ILE87
2.933
TRP90
3.497
TYR113
2.659
SER118
3.663
LYS121
3.610
ILE122
4.152
LEU128
4.101
PHE130
3.828
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
4.094
ASP68
4.087
PHE77
4.058
GLN85
4.997
VAL86
3.267
Residue
Distance (Å)
ILE87
2.857
TRP90
4.267
TYR113
3.346
PHE130
4.401
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
KDRGVLKIVK
38
RVGNGEETPM
48
IGDKVYVHYK
58
GKLSNGKKFD
68

SSHDRNEPFV
78
FSLGKGQVIK
88
AWDIGVATMK
98
KGEICHLLCK
108
PEYAYGSAGS
118

LPKIPSNATL
128
FFEIELLDFK
138
G
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
Residue
Distance (Å)
TYR57
3.543
PHE67
3.396
ASP68
2.772
ARG73
4.114
PHE77
3.586
GLY84
3.323
GLN85
3.637
VAL86
3.181
ILE87
2.859
Residue
Distance (Å)
TRP90
3.656
ALA112
3.274
TYR113
2.830
SER118
3.222
LYS121
3.867
ILE122
3.976
LEU128
4.073
PHE130
3.400
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
3.442
PHE67
3.416
ASP68
3.446
PHE77
3.681
GLY84
3.234
GLN85
3.552
VAL86
3.325
ILE87
2.923
LYS88
4.587
Residue
Distance (Å)
TRP90
3.365
ALA112
3.458
TYR113
2.642
SER118
3.939
LYS121
4.099
ILE122
3.791
LEU128
4.966
PHE130
3.739
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
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
Residue
Distance (Å)
GLN85
3.403
VAL86
3.319
ILE87
2.900
LYS88
4.918
TRP90
3.399
ALA112
3.156
TYR113
2.737
LYS121
2.940
ILE122
3.825
LEU128
3.942
PHE130
3.834
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
DITSKKDRGV
33
LKIVKRVGNG
43
EETPMIGDKV
53
YVHYKGKLSN
63

GKKFDSSHDR
73
NEPFVFSLGK
83
GQVIKAWDIG
93
VATMKKGEIA
103
HLLIKPEYAY
113

GSAGSLPKIP
123
SNATLFFEIE
133
LLDFKG
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
Residue
Distance (Å)
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
Residue
Distance (Å)
LYS88
4.569
TRP90
2.804
ALA112
3.435
TYR113
1.971
GLY117
4.465
SER118
2.091
PRO120
4.568
LYS121
3.402
ILE122
2.281
LEU128
2.578
PHE129
4.660
PHE130
2.563
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKGE
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
Residue
Distance (Å)
TYR57
3.411
GLY59
3.438
LYS60
3.573
LEU61
4.402
LYS66
3.807
ASP68
3.925
PHE77
3.744
VAL78
3.377
PHE79
3.671
GLY84
3.582
GLN85
3.330
Residue
Distance (Å)
VAL86
3.302
ILE87
2.862
LYS88
4.154
TRP90
3.477
ALA112
3.623
TYR113
2.862
LYS121
3.230
ILE122
3.409
LEU128
4.195
PHE130
3.514
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKG
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
Residue
Distance (Å)
TYR57
3.143
PHE67
3.517
ASP68
3.211
ARG73
3.642
PHE77
3.622
GLN85
3.527
VAL86
3.202
ILE87
2.849
Residue
Distance (Å)
TRP90
3.348
TYR113
2.724
SER118
3.173
PRO120
4.650
LYS121
3.474
ILE122
4.649
LEU128
4.807
PHE130
3.684
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
EDITSKKDRG
32
VLKIVKRVGN
42
GEETPMIGDK
52
VYVHYKGKLS
62

NGKKFDSSHD
72
RNEPFVFSLG
82
KGQVIKAWDI
92
GVATMKKGEI
102
CHLLCKPEYA
112

YGSAGSLPKI
122
PSNATLFFEI
132
ELLDFKG
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
Residue
Distance (Å)
TYR57
3.515
GLY59
3.888
LYS60
3.782
LEU61
4.318
LYS66
4.172
PHE67
4.444
ASP68
3.084
ARG73
3.652
PHE77
3.672
GLN85
3.474
Residue
Distance (Å)
VAL86
3.245
ILE87
2.995
TRP90
3.429
TYR113
2.793
SER118
3.498
LYS121
3.731
ILE122
3.861
LEU128
3.853
PHE130
3.737
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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