Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T16308 Target Info
Target Name Rotamase Pin1 (PIN1)
Synonyms Prolyl isomerase Pin1; Peptidyl-prolyl cis-trans isomerase Pin1; Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; Peptidyl prolyl cis/trans isomerase Pin1; PPIase Pin1
Target Type Clinical trial Target
Gene Name PIN1
Biochemical Class Cis-trans-isomerase
UniProt ID
PIN1_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: L-alanine Ligand Info
Structure Description PIN1 PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM HOMO SAPIENS PDB:1PIN
Method X-ray diffraction Resolution 1.35 Å Mutation No [1]
PDB Sequence
KLPPGWEKRM
15
SRSSGRVYYF
25
NHITNASQWE
35
RPSGGKNGQG
50
EPARVRCSHL
60

LVKHSQSRRP
70
SSWRQEKITR
80
TKEEALELIN
90
GYIQKIKSGE
100
EDFESLASQF
110

SDCSSAKARG
120
DLGAFSRGQM
130
QKPFEDASFA
140
LRTGEMSGPV
150
FTDSGIHIIL
160

RTE
Residue
Distance (Å)
HIS59
4.428
ARG68
3.855
CYS113
3.775
Residue
Distance (Å)
LEU122
4.835
GLN131
4.685
SER154
4.432
Ligand Name: Tretinoin Ligand Info
Structure Description Structure of Pin1 PPIase domain bound with all-trans retinoic acid PDB:4TNS
Method X-ray diffraction Resolution 1.33 Å Mutation Yes [2]
PDB Sequence
EPARVRCSHL
60
LVKHSQSRRP
70
SSWRQEQITR
80
TQEEALELIN
90
GYIQKIKSGE
100

EDFESLASQF
110
SDCSSAKARG
120
DLGAFSRGQM
130
QKPFEDASFA
140
LRTGEMSGPV
150

FTDSGIHIIL
160
RTE
Residue
Distance (Å)
HIS59
3.588
LEU61
4.257
LYS63
2.963
ARG68
2.768
ARG69
2.748
SER71
3.172
SER72
3.790
TRP73
4.266
ASP112
3.149
Residue
Distance (Å)
CYS113
4.213
SER114
4.363
LEU122
4.646
GLN129
4.953
MET130
2.957
GLN131
3.058
PHE134
3.352
SER154
2.399
HIS157
3.165
Ligand Name: PMID26394986-Compound-44 Ligand Info
Structure Description Structural and functional insights of directly targeting Pin1 by Epigallocatechin-3-gallate PDB:3OOB
Method X-ray diffraction Resolution 1.89 Å Mutation Yes [3]
PDB Sequence
KLPPGWEKAM
15
SRSSGRVYYF
25
NHITNASQWE
35
RPSEPARVRC
57
SHLLVKHSQS
67

RRPSSWRQEK
77
ITRTKEEALE
87
LINGYIQKIK
97
SGEEDFESLA
107
SQFSDCSSAK
117

ARGDLGAFSR
127
GQMQKPFEDA
137
SFALRTGEMS
147
GPVFTDSGIH
157
IILRTE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KDH or .KDH2 or .KDH3 or :3KDH;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:71 or .A:72 or .A:73 or .A:112 or .A:113 or .A:114; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET15
3.421
SER16
3.401
ARG17
2.646
SER18
3.319
TYR23
3.591
SER71
4.710
Residue
Distance (Å)
SER72
3.347
TRP73
2.893
ASP112
2.929
CYS113
3.474
SER114
2.780
Ligand Name: 3,6,9,12,15,18-HEXAOXAICOSANE Ligand Info
Structure Description human Pin1 bound to L-PEPTIDE PDB:2Q5A
Method X-ray diffraction Resolution 1.50 Å Mutation Yes [4]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDCSSAKA
118

RGDLGAFSRG
128
QMQKPFEDAS
138
FALRTGEMSG
148
PVFTDSGIHI
158
ILRTE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .16P or .16P2 or .16P3 or :316P;style chemicals stick;color identity;select .A:16 or .A:23 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:93 or .A:97 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER16
4.388
TYR23
3.305
ASN30
3.681
ALA31
3.338
SER32
2.993
GLN33
3.960
TRP34
3.375
Residue
Distance (Å)
ILE93
3.548
LYS97
2.800
GLU145
4.514
MET146
2.929
SER147
3.678
GLY148
3.614
PRO149
4.864
Ligand Name: Beta-(2-Naphthyl)-Alanine Ligand Info
Structure Description human Pin1 bound to L-PEPTIDE PDB:2Q5A
Method X-ray diffraction Resolution 1.50 Å Mutation Yes [4]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDCSSAKA
118

RGDLGAFSRG
128
QMQKPFEDAS
138
FALRTGEMSG
148
PVFTDSGIHI
158
ILRTE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAL or .NAL2 or .NAL3 or :3NAL;style chemicals stick;color identity;select .A:122 or .A:129 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)
LEU122
3.498
GLN129
3.396
Residue
Distance (Å)
MET130
3.615
GLN131
3.699
Ligand Name: Phosphonothreonine Ligand Info
Structure Description human Pin1 bound to L-PEPTIDE PDB:2Q5A
Method X-ray diffraction Resolution 1.50 Å Mutation Yes [4]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDCSSAKA
118

RGDLGAFSRG
128
QMQKPFEDAS
138
FALRTGEMSG
148
PVFTDSGIHI
158
ILRTE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:154; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
4.880
LEU61
3.696
LYS63
2.567
ARG69
2.868
SER71
4.804
Residue
Distance (Å)
ASP112
4.255
CYS113
3.772
SER114
4.973
SER154
3.719
Ligand Name: 2-phenyl-1H-imidazole-4-carboxylic acid Ligand Info
Structure Description DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION PDB:2XP4
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [5]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PEPARVRCSH
59
LLVKHSQSRR
69

PSSWRQEKIT
79
RTKEEALELI
89
NGYIQKIKSG
99
EEDFESLASQ
109
FSDCSSAKAR
119

GDLGAFSRGQ
129
MQKPFEDASF
139
ALRTGEMSGP
149
VFTDSGIHII
159
LRTE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G14 or .G142 or .G143 or :3G14;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:112 or .A:113 or .A:122 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.672
LEU61
3.780
LYS63
2.777
ARG68
2.843
ARG69
4.167
ASP112
4.963
CYS113
3.170
Residue
Distance (Å)
LEU122
3.626
MET130
3.889
GLN131
3.777
PHE134
3.766
SER154
2.831
HIS157
3.388
Ligand Name: Cysteinesulfonic Acid Ligand Info
Structure Description Human Pin1 with cysteine sulfonic acid 113 PDB:4U86
Method X-ray diffraction Resolution 1.60 Å Mutation No [6]
PDB Sequence
KLPPGWEKAM
15
SRSSGRVYYF
25
NHITNASQWE
35
RPEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDSSAKAR
119

GDLGAFSRGQ
129
MQKPFEDASF
139
ALRTGEMSGP
149
VFTDSGIHII
159
LRTE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OCS or .OCS2 or .OCS3 or :3OCS;style chemicals stick;color identity;select .A:59 or .A:61 or .A:72 or .A:73 or .A:111 or .A:112 or .A:114 or .A:115 or .A:116 or .A:117 or .A:122; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
2.787
LEU61
4.196
SER72
4.507
TRP73
3.339
SER111
2.980
ASP112
1.350
Residue
Distance (Å)
SER114
1.330
SER115
2.762
ALA116
2.953
LYS117
4.837
LEU122
4.786
Ligand Name: (R,)-2-(2-naphthamido)-5-phenylpent-4-enoic acid Ligand Info
Structure Description Structure-Based Design of Novel PIN1 Inhibitors (II) PDB:3JYJ
Method X-ray diffraction Resolution 1.87 Å Mutation Yes [7]
PDB Sequence
EPARVRCSHL
60
LVKHSQSRRP
70
SSWRQEQITR
80
TQEEALELIN
90
GYIQKIKSGE
100

EDFESLASQF
110
SDCSSAKARG
120
DLGAFSRGQM
130
QKPFEDASFA
140
LRTGEMSGPV
150

FTDSGIHIIL
160
RTE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JZI or .JZI2 or .JZI3 or :3JZI;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:115 or .A:121 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.539
LEU61
3.594
LYS63
3.121
ARG69
4.101
SER71
4.674
ASP112
3.993
CYS113
3.381
SER114
2.912
SER115
3.701
Residue
Distance (Å)
ASP121
4.121
LEU122
3.393
MET130
3.853
GLN131
3.709
PHE134
3.662
THR152
4.201
SER154
3.278
HIS157
3.664
Ligand Name: L-serine-O-phosphate Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1014 PDB:7AZ2
Method X-ray diffraction Resolution 1.08 Å Mutation No [8]
PDB Sequence
RPSWRQ
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .P:125 or .P:126 or .P:128 or .P:129; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO125
3.688
SER126
1.326
Residue
Distance (Å)
TRP128
1.326
ARG129
3.318
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Ligand Name: 2-(2-{2-[2-(2-Methoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethanol Ligand Info
Structure Description PIN1 PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM HOMO SAPIENS PDB:1PIN
Method X-ray diffraction Resolution 1.35 Å Mutation No [1]
PDB Sequence
KLPPGWEKRM
15
SRSSGRVYYF
25
NHITNASQWE
35
RPSGGKNGQG
50
EPARVRCSHL
60

LVKHSQSRRP
70
SSWRQEKITR
80
TKEEALELIN
90
GYIQKIKSGE
100
EDFESLASQF
110

SDCSSAKARG
120
DLGAFSRGQM
130
QKPFEDASFA
140
LRTGEMSGPV
150
FTDSGIHIIL
160

RTE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1PG or .1PG2 or .1PG3 or :31PG;style chemicals stick;color identity;select .A:16 or .A:23 or .A:32 or .A:33 or .A:34 or .A:90 or .A:96 or .A:97 or .A:144 or .A:146 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
SER16
4.325
TYR23
3.585
SER32
3.525
GLN33
3.641
TRP34
2.917
ASN90
3.774
Residue
Distance (Å)
ILE96
3.793
LYS97
3.308
GLY144
4.022
MET146
3.911
LEU160
3.828
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Ligand Name: Dexamethasone phosphate Ligand Info
Structure Description Selective targeting of disease-relevant protein binding domains by O-phosphorylated natural product derivatives PDB:3TC5
Method X-ray diffraction Resolution 1.40 Å Mutation Yes [9]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PEPARVRCSH
59
LLVKHSQSRR
69

PSSWRQEKIT
79
RTKEEALELI
89
NGYIQKIKSG
99
EEDFESLASQ
109
FSDCSSAKAR
119

GDLGAFSRGQ
129
MQKPFEDASF
139
ALRTGEMSGP
149
VFTDSGIHII
159
LRTE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3T5 or .3T52 or .3T53 or :33T5;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:113 or .A:122 or .A:125 or .A:129 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.734
LEU61
3.806
LYS63
2.722
ARG68
2.778
ARG69
2.584
CYS113
4.387
LEU122
3.859
PHE125
3.534
Residue
Distance (Å)
GLN129
3.084
MET130
3.742
GLN131
3.204
PHE134
3.744
THR152
4.313
SER154
2.717
HIS157
3.631
Ligand Name: l-Pipecolic acid Ligand Info
Structure Description human Pin1 bound to L-PEPTIDE PDB:2Q5A
Method X-ray diffraction Resolution 1.50 Å Mutation Yes [4]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDCSSAKA
118

RGDLGAFSRG
128
QMQKPFEDAS
138
FALRTGEMSG
148
PVFTDSGIHI
158
ILRTE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YCP or .YCP2 or .YCP3 or :3YCP;style chemicals stick;color identity;select .A:59 or .A:122 or .A:129 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.964
LEU122
3.934
GLN129
4.907
MET130
3.739
Residue
Distance (Å)
GLN131
2.900
PHE134
3.792
SER154
3.850
HIS157
3.816
Ligand Name: (2r)-2-(Acetylamino)-3-[(2s)-2-{[2-(1h-Indol-3-Yl)ethyl]carbamoyl}pyrrolidin-1-Yl]propyl Dihydrogen Phosphate Ligand Info
Structure Description Human Pin1 complexed with reduced amide inhibitor PDB:3NTP
Method X-ray diffraction Resolution 1.76 Å Mutation Yes [10]
PDB Sequence
KLPPGWEKAM
15
SRSSGRVYYF
25
NHITNASQWE
35
RPSGEPARVR
56
CSHLLVKHSQ
66

SRRPSSWRQE
76
KITRTKEEAL
86
ELINGYIQKI
96
KSGEEDFESL
106
ASQFSDCSSA
116

KARGDLGAFS
126
RGQMQKPFED
136
ASFALRTGEM
146
SGPVFTDSGI
156
HIILRTE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RZD or .RZD2 or .RZD3 or :3RZD;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:113 or .A:114 or .A:122 or .A:124 or .A:125 or .A:129 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.729
LEU61
4.133
LYS63
2.703
ARG68
2.725
ARG69
3.159
CYS113
3.096
SER114
4.297
LEU122
3.450
Residue
Distance (Å)
ALA124
4.627
PHE125
4.476
GLN129
3.630
MET130
3.399
GLN131
2.967
PHE134
3.447
SER154
2.836
HIS157
4.000
Ligand Name: (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid Ligand Info
Structure Description Structure-guided design of alpha-amino acid-derived Pin1 inhibitors PDB:3KAI
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [11]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDCSSAKA
118

RGDLGAFSRG
128
QMQKPFEDAS
138
FALRTGEMSG
148
PVFTDSGIHI
158
ILRTE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4FI or .4FI2 or .4FI3 or :34FI;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:112 or .A:113 or .A:114 or .A:115 or .A:118 or .A:121 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.472
LEU61
3.501
LYS63
3.181
ARG69
3.554
ASP112
4.503
CYS113
3.088
SER114
3.162
SER115
3.457
ALA118
4.163
Residue
Distance (Å)
ASP121
3.592
LEU122
3.678
MET130
3.770
GLN131
3.068
PHE134
3.485
THR152
4.285
SER154
3.370
HIS157
3.783
Ligand Name: 2-(3-Chloro-Phenyl)-5-Methyl-1h-Imidazole-4-Carboxylic Acid Ligand Info
Structure Description DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION PDB:2XP6
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [5]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDCSSAKA
118

RGDLGAFSRG
128
QMAKPFEDAS
138
FALRTGEMSG
148
PVFTDSGIHI
158
ILRTE
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4G2 or .4G22 or .4G23 or :34G2;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.645
LEU61
3.795
LYS63
2.636
ARG68
3.526
ARG69
3.524
ASP112
3.903
CYS113
3.248
SER114
4.203
Residue
Distance (Å)
LEU122
3.812
MET130
3.890
ALA131
3.542
PHE134
3.616
THR152
4.157
SER154
2.962
HIS157
3.695
Ligand Name: 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine Ligand Info
Structure Description Structure-guided design of alpha-amino acid-derived Pin1 inhibitors PDB:3KAG
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [11]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDCSSAKA
118

RGDLGAFSRG
128
QMQKPFEDAS
138
FALRTGEMSG
148
PVFTDSGIHI
158
ILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4D7 or .4D72 or .4D73 or :34D7;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:112 or .A:113 or .A:114 or .A:115 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.638
LEU61
3.461
LYS63
3.088
ARG69
3.313
ASP112
4.540
CYS113
3.378
SER114
3.491
SER115
4.388
Residue
Distance (Å)
LEU122
3.913
MET130
4.063
GLN131
3.095
PHE134
3.764
THR152
4.634
SER154
2.697
HIS157
3.690
Ligand Name: 4-[(2-Amino-2-Oxoethyl)(Methyl)carbamoyl]-2-Phenyl-1h-Imidazole-5-Carboxylic Acid Ligand Info
Structure Description DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION PDB:2XPA
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [5]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSGEPARVRC
57
SHLLVKHSQS
67

RRPSSWRQEK
77
ITRTKEEALE
87
LINGYIQKIK
97
SGEEDFESLA
107
SQFSDCSSAK
117

ARGDLGAFSR
127
GQMQKPFEDA
137
SFALRTGEMS
147
GPVFTDSGIH
157
IILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4G5 or .4G52 or .4G53 or :34G5;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:153 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.585
LEU61
4.105
LYS63
2.783
ARG68
3.127
ARG69
2.780
SER71
4.773
ASP112
4.246
CYS113
3.058
Residue
Distance (Å)
SER114
3.354
LEU122
3.591
MET130
4.341
GLN131
3.926
PHE134
3.803
ASP153
4.449
SER154
3.049
HIS157
3.341
Ligand Name: 4-[benzyl(Carboxymethyl)carbamoyl]-2-Phenyl-1h-Imidazole-5-Carboxylic Acid Ligand Info
Structure Description DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION PDB:2XP9
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [5]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PEPARVRCSH
59
LLVKHSQSRR
69

PSSWRQEKIT
79
RTKEEALELI
89
NGYIQKIKSG
99
EEDFESLASQ
109
FSDCSSAKAR
119

GDLGAFSRGQ
129
MQKPFEDASF
139
ALRTGEMSGP
149
VFTDSGIHII
159
LRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4G8 or .4G82 or .4G83 or :34G8;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:153 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.618
LEU61
4.000
LYS63
2.677
ARG68
3.495
ARG69
2.671
SER71
4.667
ASP112
4.075
CYS113
3.230
Residue
Distance (Å)
SER114
3.168
LEU122
3.659
MET130
4.147
GLN131
3.244
PHE134
3.820
ASP153
4.418
SER154
2.803
HIS157
3.453
Ligand Name: 5-Methyl-1H-indole-2-carboxylic acid Ligand Info
Structure Description Structure-guided design of alpha-amino acid-derived Pin1 inhibitors PDB:3KCE
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [11]
PDB Sequence
KLPPGWEKAM
15
SRSSGRVYYF
25
NHITNASQWE
35
RPSEPARVRC
57
SHLLVKHSQS
67

RRPSSWRQEK
77
ITRTKEEALE
87
LINGYIQKIK
97
SGEEDFESLA
107
SQFSDCSSAK
117

ARGDLGAFSR
127
GQMQKPFEDA
137
SFALRTGEMS
147
GPVFTDSGIH
157
IILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4BY or .4BY2 or .4BY3 or :34BY;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.365
LEU61
3.854
LYS63
3.008
ASP112
3.941
CYS113
3.212
SER114
4.360
LEU122
4.322
Residue
Distance (Å)
MET130
4.273
GLN131
3.600
PHE134
3.525
THR152
4.752
SER154
3.160
HIS157
3.675
Ligand Name: 5-Methyl-2-phenyl-1H-imidazole-4-carboxylic acid Ligand Info
Structure Description DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION PDB:2XP5
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [5]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDCSSAKA
118

RGDLGAFSRG
128
QMQKPFEDAS
138
FALRTGEMSG
148
PVFTDSGIHI
158
ILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4FF or .4FF2 or .4FF3 or :34FF;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.631
LEU61
3.881
LYS63
2.394
ARG68
2.438
ARG69
4.103
ASP112
3.927
CYS113
3.113
Residue
Distance (Å)
SER114
4.398
LEU122
3.690
MET130
4.004
GLN131
4.046
PHE134
3.856
SER154
2.978
HIS157
3.497
Ligand Name: 3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine Ligand Info
Structure Description Structure-guided design of alpha-amino acid-derived Pin1 inhibitors PDB:3KAD
Method X-ray diffraction Resolution 1.95 Å Mutation Yes [11]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDCSSAKA
118

RGDLGAFSRG
128
QMAKPFEDAS
138
FALRTGEMSG
148
PVFTDSGIHI
158
ILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4C0 or .4C02 or .4C03 or :34C0;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:112 or .A:113 or .A:114 or .A:115 or .A:121 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.329
LEU61
3.284
LYS63
2.994
ARG69
3.004
ASP112
4.889
CYS113
3.370
SER114
3.510
SER115
3.595
Residue
Distance (Å)
ASP121
4.408
LEU122
3.554
MET130
3.977
ALA131
4.729
PHE134
3.717
THR152
4.594
SER154
2.747
HIS157
3.704
Ligand Name: 2-phenyl-1H-imidazole-4,5-dicarboxylic acid Ligand Info
Structure Description DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION PDB:2XP7
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [5]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDCSSAKA
118

RGDLGAFSRG
128
QMQKPFEDAS
138
FALRTGEMSG
148
PVFTDSGIHI
158
ILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4F8 or .4F82 or .4F83 or :34F8;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.917
LEU61
4.200
LYS63
2.906
ARG68
2.920
ARG69
2.752
SER71
4.641
ASP112
3.864
CYS113
3.111
Residue
Distance (Å)
SER114
3.309
LEU122
3.790
MET130
3.880
GLN131
3.825
PHE134
3.878
SER154
3.092
HIS157
3.434
Ligand Name: 5-(2-Methoxyphenyl)-2-furoic acid Ligand Info
Structure Description DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION PDB:2XP3
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [5]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDCSSAKA
118

RGDLGAFSRG
128
QMQKPFEDAS
138
FALRTGEMSG
148
PVFTDSGIHI
158
ILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B21 or .B212 or .B213 or :3B21;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:113 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.474
LEU61
3.983
LYS63
2.634
ARG68
2.527
ARG69
4.381
CYS113
3.889
LEU122
3.161
Residue
Distance (Å)
MET130
3.963
GLN131
3.463
PHE134
3.532
THR152
4.231
SER154
2.715
HIS157
3.877
Ligand Name: 5-[benzyl(Methyl)carbamoyl]-2-(3-Chlorophenyl)-1h-Imidazole-4-Carboxylic Acid Ligand Info
Structure Description DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION PDB:2XPB
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [5]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSGEPARVRC
57
SHLLVKHSQS
67

RRPSSWRQEK
77
ITRTKEEALE
87
LINGYIQKIK
97
SGEEDFESLA
107
SQFSDCSSAK
117

ARGDLGAFSR
127
GQMQKPFEDA
137
SFALRTGEMS
147
GPVFTDSGIH
157
IILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4GE or .4GE2 or .4GE3 or :34GE;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:153 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.743
LEU61
4.010
LYS63
2.852
ARG68
3.590
ARG69
2.307
SER71
4.792
ASP112
3.995
CYS113
3.279
SER114
3.278
Residue
Distance (Å)
LEU122
3.680
MET130
3.871
GLN131
3.253
PHE134
3.539
THR152
4.303
ASP153
3.987
SER154
2.981
HIS157
3.678
Ligand Name: 4-(Morpholin-4-Ylcarbonyl)-2-Phenyl-1h-Imidazole-5-Carboxylic Acid Ligand Info
Structure Description DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION PDB:2XP8
Method X-ray diffraction Resolution 2.10 Å Mutation Yes [5]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDCSSAKA
118

RGDLGAFSRG
128
QMQKPFEDAS
138
FALRTGEMSG
148
PVFTDSGIHI
158
ILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4FY or .4FY2 or .4FY3 or :34FY;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:153 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.855
LEU61
4.249
LYS63
2.666
ARG68
3.498
ARG69
3.836
SER71
4.451
ASP112
4.128
CYS113
3.297
Residue
Distance (Å)
SER114
3.194
LEU122
3.673
MET130
3.836
GLN131
3.274
PHE134
4.023
ASP153
4.965
SER154
2.853
HIS157
3.742
Ligand Name: 6-Methyl-1H-indole-2-carboxylic acid Ligand Info
Structure Description Structure-guided design of alpha-amino acid-derived Pin1 inhibitors PDB:3KAB
Method X-ray diffraction Resolution 2.19 Å Mutation Yes [11]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDCSSAKA
118

RGDLGAFSRG
128
QMQKPFEDAS
138
FALRTGEMSG
148
PVFTDSGIHI
158
ILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4BL or .4BL2 or .4BL3 or :34BL;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
4.293
LEU61
3.282
LYS63
3.814
ARG68
4.796
ASP112
4.885
CYS113
2.997
SER114
4.629
Residue
Distance (Å)
LEU122
4.112
MET130
3.079
GLN131
2.683
PHE134
3.165
THR152
4.892
SER154
3.141
HIS157
3.888
Ligand Name: 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine Ligand Info
Structure Description Structure-guided design of alpha-amino acid-derived Pin1 inhibitors PDB:3KAF
Method X-ray diffraction Resolution 2.30 Å Mutation Yes [11]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDCSSAKA
118

RGDLGAFSRG
128
QMAKPFEDAS
138
FALRTGEMSG
148
PVFTDSGIHI
158
ILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4D9 or .4D92 or .4D93 or :34D9;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:112 or .A:113 or .A:114 or .A:115 or .A:121 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.476
LEU61
3.754
LYS63
2.745
ARG69
4.471
ASP112
4.799
CYS113
3.266
SER114
3.087
SER115
3.835
Residue
Distance (Å)
ASP121
4.627
LEU122
3.589
MET130
3.488
ALA131
4.067
PHE134
3.595
THR152
4.207
SER154
3.398
HIS157
3.625
Ligand Name: 3-(1h-Benzimidazol-2-Yl)-N-[(1-Methyl-3-Phenyl-1h-Pyrazol-5-Yl)carbonyl]-D-Alanine Ligand Info
Structure Description Structure-guided design of alpha-amino acid-derived Pin1 inhibitors PDB:3KAH
Method X-ray diffraction Resolution 2.30 Å Mutation Yes [11]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDCSSAKA
118

RGDLGAFSRG
128
QMQKPFEDAS
138
FALRTGEMSG
148
PVFTDSGIHI
158
ILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4DH or .4DH2 or .4DH3 or :34DH;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:115 or .A:117 or .A:118 or .A:121 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.582
LEU61
3.472
LYS63
2.900
ARG69
3.674
SER71
4.874
ASP112
4.617
CYS113
3.152
SER114
3.178
SER115
3.589
LYS117
3.966
Residue
Distance (Å)
ALA118
4.428
ASP121
3.741
LEU122
3.439
MET130
3.883
GLN131
3.490
PHE134
3.723
THR152
4.278
SER154
2.521
HIS157
4.039
Ligand Name: 5-Pyridin-2-yl-1H-pyrazole-3-carboxylic acid Ligand Info
Structure Description Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution PDB:3ODK
Method X-ray diffraction Resolution 2.30 Å Mutation Yes [5]
PDB Sequence
LPPGWEKAMS
16
RSSGRVYYFN
26
HITNASQWER
36
PSEPARVRCS
58
HLLVKHSQSR
68

RPSSWRQEKI
78
TRTKEEALEL
88
INGYIQKIKS
98
GEEDFESLAS
108
QFSDCSSAKA
118

RGDLGAFSRG
128
QMQKPFEDAS
138
FALRTGEMSG
148
PVFTDSGIHI
158
ILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ODK or .ODK2 or .ODK3 or :3ODK;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:112 or .A:113 or .A:114 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.271
LEU61
3.708
LYS63
3.043
ARG69
4.921
ASP112
4.573
CYS113
3.185
SER114
4.666
Residue
Distance (Å)
LEU122
4.381
MET130
3.602
GLN131
3.038
PHE134
3.664
THR152
4.304
SER154
3.121
HIS157
3.843
Ligand Name: N~2~-({(1r,2z)-2-[(2r)-2-(Formylamino)-3-(Phosphonooxy)propylidene]cyclopentyl}carbonyl)-L-Argininamide Ligand Info
Structure Description Human Pin1 bound to cis peptidomimetic inhibitor PDB:3TCZ
Method X-ray diffraction Resolution 2.10 Å Mutation Yes [12]
PDB Sequence
KLPPGWEKAM
15
SRSSGRVYYF
25
NHITNASQWE
35
RPSEPARVRC
57
SHLLVKHSQS
67

RRPSSWRQEK
77
ITRTKEEALE
87
LINGYIQKIK
97
SGEEDFESLA
107
SQFSDCSSAK
117

ARGDLGAFSR
127
GQMQKPFEDA
137
SFALRTGEMS
147
GPVFTDSGIH
157
IILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R2Z or .R2Z2 or .R2Z3 or :3R2Z;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:71 or .A:113 or .A:122 or .A:124 or .A:125 or .A:129 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.807
LEU61
3.837
LYS63
2.586
ARG68
2.837
ARG69
2.939
SER71
4.898
CYS113
4.095
LEU122
4.058
ALA124
4.953
Residue
Distance (Å)
PHE125
4.558
GLN129
2.757
MET130
3.435
GLN131
2.996
PHE134
3.365
THR152
4.665
SER154
2.816
HIS157
3.747
Ligand Name: N-[(1e,2r)-1-[(2r)-2-{[(2s)-1-Amino-5-Carbamimidamido-1-Oxopentan-2-Yl]carbamoyl}cyclopentylidene]-3-(Phosphonooxy)propan-2-Yl]-L-Phenylalaninamide Ligand Info
Structure Description Human Pin1 bound to trans peptidomimetic inhibitor PDB:3TDB
Method X-ray diffraction Resolution 2.27 Å Mutation Yes [12]
PDB Sequence
KLPPGWEKAM
15
SRSSGRVYYF
25
NHITNASQWE
35
RPSEPARVRC
57
SHLLVKHSQS
67

RRPSSWRQEK
77
ITRTKEEALE
87
LINGYIQKIK
97
SGEEDFESLA
107
SQFSDCSSAK
117

ARGDLGAFSR
127
GQMQKPFEDA
137
SFALRTGEMS
147
GPVFTDSGIH
157
IILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3TB or .3TB2 or .3TB3 or :33TB;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:113 or .A:114 or .A:122 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:134 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.742
LEU61
3.854
LYS63
2.925
ARG68
2.949
ARG69
3.035
CYS113
3.322
SER114
4.108
LEU122
3.902
Residue
Distance (Å)
GLY128
3.734
GLN129
3.339
MET130
3.101
GLN131
2.951
LYS132
4.919
PHE134
3.604
SER154
3.367
HIS157
3.658
Ligand Name: 2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide Ligand Info
Structure Description Crystal Structure Analysis of human PIN1 PDB:6VAJ
Method X-ray diffraction Resolution 1.42 Å Mutation Yes [13]
PDB Sequence
KLPPGWEKRM
15
SRSSGRVYYF
25
NHITNASQWE
35
RPSGGQGEPA
53
RVRCSHLLVK
63

HSQSRRPSSW
73
RQEQITRTQE
83
EALELINGYI
93
QKIKSGEEDF
103
ESLASQFSDC
113

SSAKARGDLG
123
AFSRGQMQKP
133
FEDASFALRT
143
GEMSGPVFTD
153
SGIHIILRTE
163
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QT7 or .QT72 or .QT73 or :3QT7;style chemicals stick;color identity;select .A:59 or .A:61 or .A:69 or .A:113 or .A:114 or .A:115 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.101
LEU61
3.922
ARG69
3.530
CYS113
1.776
SER114
4.011
SER115
4.706
LEU122
4.099
Residue
Distance (Å)
MET130
3.485
GLN131
2.914
PHE134
3.545
THR152
3.894
SER154
3.852
HIS157
3.198
Ligand Name: 3,6,9,12,15,18-Hexaoxaicosane-1,20-diol Ligand Info
Structure Description Crystal Structure of human Pin1 complexed with a potent covalent inhibitor PDB:7F0M
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [14]
PDB Sequence
KLPPGWEKAM
15
SRSSGRVYYF
25
NHITNASQWE
35
RPSEPARVRC
57
SHLLVKHSQS
67

RRPSSWRQEK
77
ITRTKEEALE
87
LINGYIQKIK
97
SGEEDFESLA
107
SQFSDCSSAK
117

ARGDLGAFSR
127
GQMQKPFEDA
137
SFALRTGEMS
147
GPVFTDSGIH
157
IILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P33 or .P332 or .P333 or :3P33;style chemicals stick;color identity;select .A:23 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:93 or .A:97 or .A:146 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TYR23
3.422
ASN30
3.919
ALA31
3.517
SER32
3.308
GLN33
3.660
TRP34
3.444
Residue
Distance (Å)
ILE93
3.459
LYS97
2.807
MET146
3.241
SER147
3.462
GLY148
3.564
PRO149
4.983
Ligand Name: ZL-Pin13 Ligand Info
Structure Description Crystal Structure of human Pin1 complexed with a potent covalent inhibitor PDB:7F0M
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [14]
PDB Sequence
KLPPGWEKAM
15
SRSSGRVYYF
25
NHITNASQWE
35
RPSEPARVRC
57
SHLLVKHSQS
67

RRPSSWRQEK
77
ITRTKEEALE
87
LINGYIQKIK
97
SGEEDFESLA
107
SQFSDCSSAK
117

ARGDLGAFSR
127
GQMQKPFEDA
137
SFALRTGEMS
147
GPVFTDSGIH
157
IILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0BF or .0BF2 or .0BF3 or :30BF;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:112 or .A:113 or .A:114 or .A:115 or .A:122 or .A:129 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.604
LEU61
3.164
LYS63
3.885
ARG68
3.264
ASP112
4.001
CYS113
1.811
SER114
3.851
SER115
4.646
Residue
Distance (Å)
LEU122
3.520
GLN129
3.694
MET130
2.985
GLN131
2.580
PHE134
3.413
SER154
3.475
HIS157
3.899
Ligand Name: 8-(2-Chloroacetyl)-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one Ligand Info
Structure Description Crystal Structure of human Pin1 complexed with a covalent inhibitor PDB:7EKV
Method X-ray diffraction Resolution 1.95 Å Mutation Yes [14]
PDB Sequence
KLPPGWEKAM
15
SRSSGRVYYF
25
NHITNASQWE
35
RPSEPARVRC
57
SHLLVKHSQS
67

RRPSSWRQEK
77
ITRTKEEALE
87
LINGYIQKIK
97
SGEEDFESLA
107
SQFSDCSSAK
117

ARGDLGAFSR
127
GQMQKPFEDA
137
SFALRTGEMS
147
GPVFTDSGIH
157
IILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J50 or .J502 or .J503 or :3J50;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:112 or .A:113 or .A:114 or .A:115 or .A:122 or .A:124 or .A:125 or .A:129 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
4.028
LEU61
3.198
LYS63
4.116
ARG68
4.098
ASP112
3.693
CYS113
1.698
SER114
3.538
SER115
4.491
LEU122
3.276
Residue
Distance (Å)
ALA124
4.719
PHE125
4.969
GLN129
3.592
MET130
3.262
GLN131
2.521
PHE134
3.520
SER154
3.309
HIS157
3.855
Ligand Name: ZL-Pin01 Ligand Info
Structure Description Crystal Structure Analysis of human PIN1 PDB:7EFJ
Method X-ray diffraction Resolution 1.99 Å Mutation Yes [14]
PDB Sequence
KLPPGWEKAM
15
SRSSGRVYYF
25
NHITNASQWE
35
RPSGEPARVR
56
CSHLLVKHSQ
66

SRRPSSWRQE
76
KITRTKEEAL
86
ELINGYIQKI
96
KSGEEDFESL
106
ASQFSDCSSA
116

KARGDLGAFS
126
RGQMQKPFED
136
ASFALRTGEM
146
SGPVFTDSGI
156
HIILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J2C or .J2C2 or .J2C3 or :3J2C;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:112 or .A:113 or .A:114 or .A:115 or .A:122 or .A:129 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.846
LEU61
3.460
LYS63
4.257
ASP112
4.294
CYS113
1.839
SER114
3.935
SER115
4.737
Residue
Distance (Å)
LEU122
4.129
GLN129
3.670
MET130
3.234
GLN131
2.942
PHE134
3.458
SER154
3.423
HIS157
3.664
Ligand Name: 4-[(5-Bromofuran-2-yl)methyl]-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one Ligand Info
Structure Description Crystal Structure of human PIN1 complexed with covalent inhibitor PDB:7EFX
Method X-ray diffraction Resolution 2.41 Å Mutation Yes [14]
PDB Sequence
KLPPGWEKAM
15
SRSSGRVYYF
25
NHITNASQWE
35
RPSGEPARVR
56
CSHLLVKHSQ
66

SRRPSSWRQE
76
KITRTKEEAL
86
ELINGYIQKI
96
KSGEEDFESL
106
ASQFSDCSSA
116

KARGDLGAFS
126
RGQMQKPFED
136
ASFALRTGEM
146
SGPVFTDSGI
156
HIILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J3X or .J3X2 or .J3X3 or :3J3X;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:112 or .A:113 or .A:114 or .A:115 or .A:122 or .A:129 or .A:130 or .A:131 or .A:134 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.375
LEU61
3.638
LYS63
4.223
ARG68
4.160
ARG69
2.821
ASP112
4.285
CYS113
1.628
SER114
3.549
Residue
Distance (Å)
SER115
4.347
LEU122
4.187
GLN129
3.656
MET130
3.376
GLN131
2.800
PHE134
3.699
SER154
3.343
HIS157
3.896
Ligand Name: 3-fluoro-N-(naphthalen-2-ylcarbonyl)-D-phenylalanine Ligand Info
Structure Description Structure-Based Design of Novel PIN1 Inhibitors (II) PDB:3I6C
Method X-ray diffraction Resolution 1.30 Å Mutation Yes [7]
PDB Sequence
EPARVRCSHL
60
LVKHSQSRRP
70
SSWRQEQITR
80
TQEEALELIN
90
GYIQKIKSGE
100

EDFESLASQF
110
SDCSSAKARG
120
DLGAFSRGQM
130
QKPFEDASFA
140
LRTGEMSGPV
150

FTDSGIHIIL
160
RTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GIA or .GIA2 or .GIA3 or :3GIA;style chemicals stick;color identity;select .A:59 or .A:61 or .A:74 or .A:75 or .A:80 or .A:88 or .A:92 or .A:110 or .A:113 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.402
LEU61
3.701
ARG74
2.913
GLN75
3.518
ARG80
2.973
LEU88
3.620
TYR92
3.938
PHE110
3.547
Residue
Distance (Å)
CYS113
4.204
LEU122
4.028
MET130
3.865
GLN131
3.354
PHE134
3.587
THR152
4.447
SER154
3.061
HIS157
3.641
Ligand Name: 3-(6-Fluoro-1h-Benzimidazol-2-Yl)-N-(Naphthalen-2-Ylcarbonyl)-D-Alanine Ligand Info
Structure Description PPIase in complex with a non-phosphate small molecule inhibitor. PDB:4TYO
Method X-ray diffraction Resolution 1.75 Å Mutation Yes [15]
PDB Sequence
EPARVRCSHL
60
LVKHSQSRRP
70
SSWRQEQITR
80
TQEEALELIN
90
GYIQKIKSGE
100

EDFESLASQF
110
SDCSSAKARG
120
DLGAFSRGQM
130
QKPFEDASFA
140
LRTGEMSGPV
150

FTDSGIHIIL
160
RTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .39X or .39X2 or .39X3 or :339X;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:71 or .A:112 or .A:113 or .A:114 or .A:115 or .A:118 or .A:121 or .A:122 or .A:123 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.057
LEU61
2.915
LYS63
2.789
ARG69
3.826
SER71
4.809
ASP112
3.930
CYS113
3.047
SER114
2.727
SER115
3.048
ALA118
4.964
Residue
Distance (Å)
ASP121
3.771
LEU122
3.075
GLY123
4.448
MET130
3.381
GLN131
3.310
PHE134
2.941
THR152
3.556
SER154
1.849
HIS157
3.647
Ligand Name: (2r)-2-[(1-Benzothiophen-2-Ylcarbonyl)amino]-3-(3-Methylphenyl)propyl Phosphate Ligand Info
Structure Description Structure-Based Design of Novel PIN1 Inhibitors (I) PDB:3IKG
Method X-ray diffraction Resolution 1.86 Å Mutation Yes [16]
PDB Sequence
EPARVRCSHL
60
LVKHSQSRRP
70
SSWRQEQITR
80
TQEEALELIN
90
GYIQKIKSGE
100

EDFESLASQF
110
SDCSSAKARG
120
DLGAFSRGQM
130
QKPFEDASFA
140
LRTGEMSGPV
150

FTDSGIHIIL
160
RTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J8Z or .J8Z2 or .J8Z3 or :3J8Z;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:113 or .A:114 or .A:115 or .A:121 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.451
LEU61
3.964
LYS63
2.878
ARG68
2.819
ARG69
2.676
CYS113
3.540
SER114
3.532
SER115
3.713
Residue
Distance (Å)
ASP121
4.224
LEU122
3.469
MET130
3.298
GLN131
3.790
PHE134
3.594
THR152
4.062
SER154
2.898
HIS157
3.631
Ligand Name: (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate Ligand Info
Structure Description Structure-Based Design of Novel PIN1 Inhibitors (I) PDB:3IKD
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [16]
PDB Sequence
EPARVRCSHL
60
LVKHSQSRRP
70
SSWRQEQITR
80
TQEEALELIN
90
GYIQKIKSGE
100

EDFESLASQF
110
SDCSSAKARG
120
DLGAFSRGQM
130
QKPFEDASFA
140
LRTGEMSGPV
150

FTDSGIHIIL
160
RTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J9Z or .J9Z2 or .J9Z3 or :3J9Z;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:68 or .A:69 or .A:112 or .A:113 or .A:114 or .A:115 or .A:117 or .A:121 or .A:122 or .A:123 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.097
LEU61
3.095
LYS63
2.102
ARG68
2.119
ARG69
2.099
ASP112
4.233
CYS113
2.703
SER114
2.691
SER115
2.964
LYS117
2.707
Residue
Distance (Å)
ASP121
4.188
LEU122
2.733
GLY123
4.700
MET130
3.321
GLN131
2.566
PHE134
2.671
THR152
3.362
SER154
2.080
HIS157
3.536
Ligand Name: Procodazole Ligand Info
Structure Description Structure-guided design of alpha-amino acid-derived Pin1 inhibitors PDB:3KAC
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [11]
PDB Sequence
EPARVRCSHL
60
LVKHSQSRRP
70
SSWRQEQITR
80
TQEEALELIN
90
GYIQKIKSGE
100

EDFESLASQF
110
SDCSSAKARG
120
DLGAFSRGQM
130
QKPFEDASFA
140
LRTGEMSGPV
150

FTDSGIHIIL
160
RTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4BX or .4BX2 or .4BX3 or :34BX;style chemicals stick;color identity;select .A:59 or .A:61 or .A:63 or .A:69 or .A:71 or .A:112 or .A:113 or .A:122 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.276
LEU61
3.670
LYS63
3.214
ARG69
2.769
SER71
4.880
ASP112
4.196
CYS113
3.308
Residue
Distance (Å)
LEU122
4.120
MET130
4.087
GLN131
3.880
PHE134
3.551
THR152
4.225
SER154
2.847
HIS157
3.702
Ligand Name: Arsenous acid Ligand Info
Structure Description Crystal Structure Analysis of PIN1 PDB:6DUN
Method X-ray diffraction Resolution 1.59 Å Mutation Yes [17]
PDB Sequence
QGEPARVRCS
58
HLLVKHSQSR
68
RPSSWRQEQI
78
TRTQEEALEL
88
INGYIQKIKS
98

GEEDFESLAS
108
QFSDCSSAKA
118
RGDLGAFSRG
128
QMQKPFEDAS
138
FALRTGEMSG
148

PVFTDSGIHI
158
ILRTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TAS or .TAS2 or .TAS3 or :3TAS;style chemicals stick;color identity;select .A:59 or .A:61 or .A:113 or .A:122 or .A:129 or .A:130 or .A:131 or .A:134 or .A:152 or .A:154 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS59
3.513
LEU61
4.678
CYS113
4.608
LEU122
3.162
GLN129
4.496
MET130
2.481
Residue
Distance (Å)
GLN131
1.704
PHE134
2.895
THR152
2.477
SER154
3.059
HIS157
2.341
Ligand Name: (2S)-2-Hydroxybutanedioic acid Ligand Info
Structure Description Structure of racemic Pin1 WW domain cocrystallized with DL-malic acid PDB:4GWT
Method X-ray diffraction Resolution 2.25 Å Mutation No [18]
PDB Sequence
KLPPGWEKRM
15
SRSSGRVYYF
25
NHITNASQWE
35
RPS
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LMR or .LMR2 or .LMR3 or :3LMR;style chemicals stick;color identity;select .A:8 or .A:9 or .A:10 or .A:11 or .A:27 or .A:28; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO8
4.551
PRO9
3.422
GLY10
2.781
Residue
Distance (Å)
TRP11
4.704
HIS27
2.756
ILE28
4.081
Ligand Name: 1-[4-Methyl-2-(trifluoromethyl)phenyl]-2-phenylimidazole Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1014 PDB:7AZ2
Method X-ray diffraction Resolution 1.08 Å Mutation No [8]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SFW or .SFW2 or .SFW3 or :3SFW;style chemicals stick;color identity;select .P:128; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP128
3.034
Residue
Distance (Å)
Ligand Name: 1-[4-Methyl-3-(trifluoromethyl)phenyl]-2-phenylimidazole Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1013 PDB:7AZ1
Method X-ray diffraction Resolution 1.15 Å Mutation No [8]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SGH or .SGH2 or .SGH3 or :3SGH;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
2.991
Residue
Distance (Å)
Ligand Name: (3-Chloro-4-imidazol-1-ylphenyl)methanamine Ligand Info
Structure Description 14-3-3 sigma in complex with Pin1 binding site pS72 and covalently bound TCF521-026 PDB:7AXN
Method X-ray diffraction Resolution 1.40 Å Mutation No [8]
PDB Sequence
RRPSWRQE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S6B or .S6B2 or .S6B3 or :3S6B;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.325
Residue
Distance (Å)
Ligand Name: 1-(3-Bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2046 PDB:7BG3
Method X-ray diffraction Resolution 1.40 Å Mutation No [8]
PDB Sequence
RRPSWRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TKK or .TKK2 or .TKK3 or :3TKK;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.245
Residue
Distance (Å)
Ligand Name: 4-[4-(Trifluoromethyl)imidazol-1-yl]benzaldehyde Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1005 PDB:7NJ6
Method X-ray diffraction Resolution 1.59 Å Mutation No [8]
PDB Sequence
RPSWR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UG5 or .UG52 or .UG53 or :3UG5;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.336
Residue
Distance (Å)
Ligand Name: 3-Methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1012 PDB:7BGV
Method X-ray diffraction Resolution 1.68 Å Mutation No [8]
PDB Sequence
RPSWRQEK
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TLK or .TLK2 or .TLK3 or :3TLK;style chemicals stick;color identity;select .P:73 or .P:76; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.194
Residue
Distance (Å)
GLU76
4.561
Ligand Name: 1-(p-tolyl)-1H-imidazole Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound TCF521-011 PDB:7NIF
Method X-ray diffraction Resolution 1.71 Å Mutation No [8]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P5N or .P5N2 or .P5N3 or :3P5N;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.353
Residue
Distance (Å)
Ligand Name: 2-Methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1019 PDB:7BGQ
Method X-ray diffraction Resolution 1.75 Å Mutation No [8]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TL8 or .TL82 or .TL83 or :3TL8;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.408
Residue
Distance (Å)
Ligand Name: 3-[1-[4-(Aminomethyl)-3-chlorophenyl]imidazol-2-yl]aniline Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1017 PDB:7BDP
Method X-ray diffraction Resolution 1.75 Å Mutation No [8]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TJB or .TJB2 or .TJB3 or :3TJB;style chemicals stick;color identity;select .P:73 or .P:75; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.354
Residue
Distance (Å)
GLN75
4.995
Ligand Name: 4-(2-Phenylimidazol-1-yl)benzyl alcohol Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1006 PDB:7NJA
Method X-ray diffraction Resolution 1.75 Å Mutation No [8]
PDB Sequence
RPSWR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UG2 or .UG22 or .UG23 or :3UG2;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.254
Residue
Distance (Å)
Ligand Name: 4-(4-Methyl-1H-imidazol-1-yl)benzaldehyde Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1002F1 PDB:7NRK
Method X-ray diffraction Resolution 1.75 Å Mutation No [8]
PDB Sequence
RPSWR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UPQ or .UPQ2 or .UPQ3 or :3UPQ;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.322
Residue
Distance (Å)
Ligand Name: 6-(2-Bromoimidazol-1-yl)pyridine-3-carbaldehyde Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound TCF521-110 PDB:7AYF
Method X-ray diffraction Resolution 1.75 Å Mutation No [8]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S9E or .S9E2 or .S9E3 or :3S9E;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.277
Residue
Distance (Å)
Ligand Name: [2-Bromo-4-(2-phenylimidazol-1-yl)phenyl]methanamine Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1009 PDB:7BDT
Method X-ray diffraction Resolution 1.75 Å Mutation No [8]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TJ8 or .TJ82 or .TJ83 or :3TJ8;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.429
Residue
Distance (Å)
Ligand Name: 2-(Aminomethyl)-5-(2-phenylimidazol-1-yl)phenol Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1032 PDB:7NRL
Method X-ray diffraction Resolution 1.80 Å Mutation No [8]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UPK or .UPK2 or .UPK3 or :3UPK;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.347
Residue
Distance (Å)
Ligand Name: 2-Bromo-4-[2-(2,4-difluorophenyl)imidazol-1-yl]benzaldehyde Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2068A PDB:7BFW
Method X-ray diffraction Resolution 1.80 Å Mutation No [8]
PDB Sequence
RRPSWRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TKH or .TKH2 or .TKH3 or :3TKH;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.206
Residue
Distance (Å)
Ligand Name: 2-Bromo-4-[2-(5-bromo-2-fluorophenyl)imidazol-1-yl]benzaldehyde Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2068B PDB:7BDY
Method X-ray diffraction Resolution 1.80 Å Mutation No [8]
PDB Sequence
RRPSWRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TJK or .TJK2 or .TJK3 or :3TJK;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.249
Residue
Distance (Å)
Ligand Name: 2-Methyl-4-(2-phenylimidazol-1-yl)benzaldehyde Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1016 PDB:7BGR
Method X-ray diffraction Resolution 1.80 Å Mutation No [8]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TQK or .TQK2 or .TQK3 or :3TQK;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.276
Residue
Distance (Å)
Ligand Name: N-[(5-carbamimidoyl-3-phenylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide Ligand Info
Structure Description Ternary complex of 14-3-3 sigma, Pin1pS72 phosphopeptide, and WQ136 PDB:7OQ9
Method X-ray diffraction Resolution 1.80 Å Mutation No [19]
PDB Sequence
RPSWR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0AW or .0AW2 or .0AW3 or :30AW;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
2.611
Residue
Distance (Å)
Ligand Name: N-[(5-carbamimidoyl-3-phenylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide Ligand Info
Structure Description Ternary complex of 14-3-3 sigma, Pin1pS72 phosphopeptide, and WQ162 PDB:7OQA
Method X-ray diffraction Resolution 1.80 Å Mutation No [20]
PDB Sequence
RPSWR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .09W or .09W2 or .09W3 or :309W;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
2.000
Residue
Distance (Å)
Ligand Name: [4-(1H-1,3-benzimidazol-1-yl)phenyl]methanol Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1007 PDB:7NJ8
Method X-ray diffraction Resolution 1.80 Å Mutation No [8]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JFS or .JFS2 or .JFS3 or :3JFS;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.320
Residue
Distance (Å)
Ligand Name: (2-Bromo-4-imidazol-1-ylphenyl)methanamine Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1008 PDB:7NIG
Method X-ray diffraction Resolution 1.90 Å Mutation No [8]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UFH or .UFH2 or .UFH3 or :3UFH;style chemicals stick;color identity;select .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.363
Residue
Distance (Å)
Ligand Name: 4-(2-Phenylimidazol-1-yl)naphthalene-1-carbaldehyde Ligand Info
Structure Description 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1011 PDB:7BGW
Method X-ray diffraction Resolution 1.90 Å Mutation No [8]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TLQ or .TLQ2 or .TLQ3 or :3TLQ;style chemicals stick;color identity;select .P:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP73
3.286
Residue
Distance (Å)
References  Top
REF 1 Structural and functional analysis of the mitotic rotamase Pin1 suggests substrate recognition is phosphorylation dependent. Cell. 1997 Jun 13;89(6):875-86.
REF 2 Structure of Pin1 PPIase domain bound with all-trans retinoic acid
REF 3 Epigallocatechin-gallate suppresses tumorigenesis by directly targeting Pin1. Cancer Prev Res (Phila). 2011 Sep;4(9):1366-77.
REF 4 Structural basis for high-affinity peptide inhibition of human Pin1. ACS Chem Biol. 2007 May 22;2(5):320-8.
REF 5 Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution. Bioorg Med Chem Lett. 2010 Nov 15;20(22):6483-8.
REF 6 Pin1 cysteine-113 oxidation inhibits its catalytic activity and cellular function in Alzheimer's disease. Neurobiol Dis. 2015 Apr;76:13-23.
REF 7 Structure-based design of novel human Pin1 inhibitors (II). Bioorg Med Chem Lett. 2010 Apr 1;20(7):2210-4.
REF 8 Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions. J Am Chem Soc. 2021 Jun 9;143(22):8454-8464.
REF 9 Selective targeting of disease-relevant protein binding domains by O-phosphorylated natural product derivatives. ACS Chem Biol. 2011 Oct 21;6(10):1008-14.
REF 10 A reduced-amide inhibitor of Pin1 binds in a conformation resembling a twisted-amide transition state. Biochemistry. 2011 Nov 8;50(44):9545-50.
REF 11 Structure-guided design of alpha-amino acid-derived Pin1 inhibitors. Bioorg Med Chem Lett. 2010 Jan 15;20(2):586-90.
REF 12 Structural and kinetic analysis of prolyl-isomerization/phosphorylation cross-talk in the CTD code. ACS Chem Biol. 2012 Aug 17;7(8):1462-70.
REF 13 Sulfopin is a covalent inhibitor of Pin1 that blocks Myc-driven tumors in vivo. Nat Chem Biol. 2021 Sep;17(9):954-963.
REF 14 Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase NIMA-Interacting-1 (Pin1). J Med Chem. 2022 Feb 10;65(3):2174-2190.
REF 15 Structure-based design of novel human Pin1 inhibitors (III): optimizing affinity beyond the phosphate recognition pocket. Bioorg Med Chem Lett. 2014 Sep 1;24(17):4187-91.
REF 16 Structure-based design of novel human Pin1 inhibitors (I). Bioorg Med Chem Lett. 2009 Oct 1;19(19):5613-6.
REF 17 Arsenic targets Pin1 and cooperates with retinoic acid to inhibit cancer-driving pathways and tumor-initiating cells. Nat Commun. 2018 Aug 9;9(1):3069.
REF 18 Evidence for small-molecule-mediated loop stabilization in the structure of the isolated Pin1 WW domain. Acta Crystallogr D Biol Crystallogr. 2013 Dec;69(Pt 12):2506-12.
REF 19 A crystallography-based study of fragment extensions into the 14-3-3 binding groove
REF 20 A crystallography-based study of fragment extensions into the 14-3-3 binding groove

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