8VJG

Human R14A Pin1 covalently bound to inhibitor 164A10


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.58 Å
  • R-Value Free: 0.229 
  • R-Value Work: 0.203 
  • R-Value Observed: 0.204 

Starting Model: experimental
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wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.0 of the entry. See complete history


Literature

Targeted Degradation of Pin1 by Protein Destabilizing Compounds

Alboreggia, G.Udompholkul, P.Rodriguez, I.Baggio, C.Blaha, G.Pellecchia, M.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1166Homo sapiensMutation(s): 1 
Gene Names: PIN1
EC: 5.2.1.8
UniProt & NIH Common Fund Data Resources
Find proteins for Q13526 (Homo sapiens)
Explore Q13526 
Go to UniProtKB:  Q13526
PHAROS:  Q13526
GTEx:  ENSG00000127445 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ13526
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 4 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
A1ACH (Subject of Investigation/LOI)
Query on A1ACH

Download Ideal Coordinates CCD File 
B [auth A]Nalpha-{(2S)-1-[(3S)-2-acetyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidine-2-carbonyl}-5-fluoro-L-tryptophanamide
C31 H33 F N6 O4
VWCVSCYVDCSUOY-MYKRZTLLSA-N
P33
Query on P33

Download Ideal Coordinates CCD File 
C [auth A]3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL
C14 H30 O8
XPJRQAIZZQMSCM-UHFFFAOYSA-N
DTT
Query on DTT

Download Ideal Coordinates CCD File 
D [auth A]2,3-DIHYDROXY-1,4-DITHIOBUTANE
C4 H10 O2 S2
VHJLVAABSRFDPM-IMJSIDKUSA-N
SO4
Query on SO4

Download Ideal Coordinates CCD File 
E [auth A],
F [auth A],
G [auth A],
H [auth A],
I [auth A]
SULFATE ION
O4 S
QAOWNCQODCNURD-UHFFFAOYSA-L
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.58 Å
  • R-Value Free: 0.229 
  • R-Value Work: 0.203 
  • R-Value Observed: 0.204 
  • Space Group: P 31 2 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 68.827α = 90
b = 68.827β = 90
c = 79.251γ = 120
Software Package:
Software NamePurpose
PHENIXrefinement
BOSdata collection
XDSdata reduction
Aimlessdata scaling
PHASERphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
National Institutes of Health/National Institute of Neurological Disorders and Stroke (NIH/NINDS)United StatesNS107479
National Institutes of Health/National Cancer Institute (NIH/NCI)United StatesCA168517
National Institutes of Health/National Cancer Institute (NIH/NCI)United StatesCA285114

Revision History  (Full details and data files)

  • Version 1.0: 2024-11-06
    Type: Initial release