6MXX

Structure of 53BP1 tandem Tudor domains in complex with small molecule UNC2991


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.30 Å
  • R-Value Free: 0.232 
  • R-Value Work: 0.206 
  • R-Value Observed: 0.207 

wwPDB Validation 3D Report Full Report



Literature

Structure of 53BP1 tandem Tudor domains in complex with small molecule UNC2991

Cui, G.Botuyan, M.V.Mer, G.

To be published.

Macromolecules

Find similar proteins by: Sequence  |  Structure

Entity ID: 1
MoleculeChainsSequence LengthOrganismDetails
TP53-binding protein 1
A, B, C, D, E, F, G, H, I, J
123Homo sapiensMutation(s): 0 
Gene Names: TP53BP1
Find proteins for Q12888 (Homo sapiens)
Go to UniProtKB:  Q12888
NIH Common Fund Data Resources
PHAROS  Q12888
Small Molecules
Ligands 3 Unique
IDChainsName / Formula / InChI Key2D Diagram3D Interactions
K6P
Query on K6P

Download CCD File 
B, C, E, G, J
N-[3-(tert-butylamino)propyl]-3-iodobenzamide
C14 H21 I N2 O
YKQSWTFGSUNNEI-UHFFFAOYSA-N
 Ligand Interaction
PO4
Query on PO4

Download CCD File 
A, B, C, D, E, F, G, H, I, J
PHOSPHATE ION
O4 P
NBIIXXVUZAFLBC-UHFFFAOYSA-K
 Ligand Interaction
FMT
Query on FMT

Download CCD File 
B, H
FORMIC ACID
C H2 O2
BDAGIHXWWSANSR-UHFFFAOYSA-N
 Ligand Interaction
External Ligand Annotations 
IDBinding Affinity (Sequence Identity %)
K6PIC50:  13000   nM  BindingDB
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.30 Å
  • R-Value Free: 0.232 
  • R-Value Work: 0.206 
  • R-Value Observed: 0.207 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 68.94α = 90
b = 159.43β = 90
c = 181.19γ = 90
Software Package:
Software NamePurpose
PHENIXrefinement
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing

Structure Validation

View Full Validation Report



Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
National Institutes of Health/National Cancer Institute (NIH/NCI)United StatesCA132878

Revision History 

  • Version 1.0: 2019-11-27
    Type: Initial release