Target Binding Site Detail

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Target General Information
Ligand 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
Ligand General Information  Top
Ligand Name L-serine-O-phosphate Ligand Info
Canonical SMILES C(C(C(=O)O)N)OP(=O)(O)O
InChI 1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
InChIKey BZQFBWGGLXLEPQ-REOHCLBHSA-N
PubChem Compound ID 68841
Drug Binding Sites of Target  Top
PDB ID: 7AZ2      14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1014
Method X-ray diffraction Resolution 1.08 Å Mutation No [1]
PDB Sequence
RPSWRQ
Residue
Distance (Å)
PRO125
3.688
SER126
1.326
Residue
Distance (Å)
TRP128
1.326
ARG129
3.318
PDB ID: 7AZ1      14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1013
Method X-ray diffraction Resolution 1.15 Å Mutation No [1]
PDB Sequence
RPSWRQ
Residue
Distance (Å)
PRO70
3.732
SER71
1.326
Residue
Distance (Å)
TRP73
1.326
ARG74
3.330
PDB ID: 7AXN      14-3-3 sigma in complex with Pin1 binding site pS72 and covalently bound TCF521-026
Method X-ray diffraction Resolution 1.40 Å Mutation No [1]
PDB Sequence
RRPSWRQE
Residue
Distance (Å)
PRO70
3.613
SER71
1.328
Residue
Distance (Å)
TRP73
1.325
ARG74
3.275
PDB ID: 7BG3      14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2046
Method X-ray diffraction Resolution 1.40 Å Mutation No [1]
PDB Sequence
RRPSWRQ
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.616
SER71
1.325
Residue
Distance (Å)
TRP73
1.332
ARG74
3.324
PDB ID: 7NJ6      14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1005
Method X-ray diffraction Resolution 1.59 Å Mutation No [1]
PDB Sequence
RPSWR
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.576
SER71
1.328
Residue
Distance (Å)
TRP73
1.326
ARG74
3.367
PDB ID: 7BGV      14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1012
Method X-ray diffraction Resolution 1.68 Å Mutation No [1]
PDB Sequence
RPSWRQEK
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.743
SER71
1.328
Residue
Distance (Å)
TRP73
1.329
ARG74
3.431
PDB ID: 7NIF      14-3-3 sigma with Pin1 binding site pS72 and covalently bound TCF521-011
Method X-ray diffraction Resolution 1.71 Å Mutation No [1]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.693
SER71
1.328
Residue
Distance (Å)
TRP73
1.328
ARG74
3.378
PDB ID: 7AYF      14-3-3 sigma with Pin1 binding site pS72 and covalently bound TCF521-110
Method X-ray diffraction Resolution 1.75 Å Mutation No [1]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.588
SER71
1.329
Residue
Distance (Å)
TRP73
1.330
ARG74
3.447
PDB ID: 7BDP      14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1017
Method X-ray diffraction Resolution 1.75 Å Mutation No [1]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.635
SER71
1.328
Residue
Distance (Å)
TRP73
1.323
ARG74
3.364
PDB ID: 7BDT      14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1009
Method X-ray diffraction Resolution 1.75 Å Mutation No [1]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.648
SER71
1.329
Residue
Distance (Å)
TRP73
1.327
ARG74
3.316
PDB ID: 7BGQ      14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1019
Method X-ray diffraction Resolution 1.75 Å Mutation No [1]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.593
SER71
1.326
Residue
Distance (Å)
TRP73
1.330
ARG74
3.278
PDB ID: 7NJA      14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1006
Method X-ray diffraction Resolution 1.75 Å Mutation No [1]
PDB Sequence
RPSWR
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.611
SER71
1.334
Residue
Distance (Å)
TRP73
1.329
ARG74
3.147
PDB ID: 7NRK      14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1002F1
Method X-ray diffraction Resolution 1.75 Å Mutation No [1]
PDB Sequence
RPSWR
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.609
SER71
1.328
Residue
Distance (Å)
TRP73
1.328
ARG74
3.376
PDB ID: 7BDY      14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2068B
Method X-ray diffraction Resolution 1.80 Å Mutation No [1]
PDB Sequence
RRPSWRQ
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.505
SER71
1.326
Residue
Distance (Å)
TRP73
1.325
ARG74
3.285
PDB ID: 7BFW      14-3-3 sigma with Pin1 binding site pS72 and covalently bound PC2068A
Method X-ray diffraction Resolution 1.80 Å Mutation No [1]
PDB Sequence
RRPSWRQ
Click to Show 3D Structure of This Binding Site
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:69 or .P:70 or .P:71 or .P:73 or .P:74; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG69
3.926
PRO70
3.698
SER71
1.328
Residue
Distance (Å)
TRP73
1.329
ARG74
3.311
PDB ID: 7BGR      14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1016
Method X-ray diffraction Resolution 1.80 Å Mutation No [1]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.680
SER71
1.327
Residue
Distance (Å)
TRP73
1.329
ARG74
3.338
PDB ID: 7NJ8      14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1007
Method X-ray diffraction Resolution 1.80 Å Mutation No [1]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.627
SER71
1.327
Residue
Distance (Å)
TRP73
1.325
ARG74
3.400
PDB ID: 7NRL      14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1032
Method X-ray diffraction Resolution 1.80 Å Mutation No [1]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.433
SER71
1.333
Residue
Distance (Å)
TRP73
1.327
ARG74
3.362
PDB ID: 7OQ9      Ternary complex of 14-3-3 sigma, Pin1pS72 phosphopeptide, and WQ136
Method X-ray diffraction Resolution 1.80 Å Mutation No [2]
PDB Sequence
RPSWR
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.969
SER71
1.330
Residue
Distance (Å)
TRP73
1.327
ARG74
2.229
PDB ID: 7OQA      Ternary complex of 14-3-3 sigma, Pin1pS72 phosphopeptide, and WQ162
Method X-ray diffraction Resolution 1.80 Å Mutation No [3]
PDB Sequence
RPSWR
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.775
SER71
1.322
Residue
Distance (Å)
TRP73
1.324
ARG74
1.941
PDB ID: 7BGW      14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1011
Method X-ray diffraction Resolution 1.90 Å Mutation No [1]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.625
SER71
1.329
Residue
Distance (Å)
TRP73
1.328
ARG74
3.390
PDB ID: 7NIG      14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1008
Method X-ray diffraction Resolution 1.90 Å Mutation No [1]
PDB Sequence
RPSWRQ
Click to Show 3D Structure of This Binding Site
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:70 or .P:71 or .P:73 or .P:74; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO70
3.596
SER71
1.326
Residue
Distance (Å)
TRP73
1.327
ARG74
3.382
References  Top
REF 1 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 2 A crystallography-based study of fragment extensions into the 14-3-3 binding groove
REF 3 A crystallography-based study of fragment extensions into the 14-3-3 binding groove

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