4WHU

BROMO domain of CREB binding protein

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.11 Å
  • R-Value Free: 0.261 
  • R-Value Work: 0.208 
  • R-Value Observed: 0.210 

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Ligand Structure Quality Assessment 


This is version 1.1 of the entry. See complete history. 


Literature

Direct photocapture of bromodomains using tropolone chemical probes

Hett, E.C., Piatnitski Chekler, E.L., Basak, A., Bonin, P.D., Denny, R.A., Flick, A.C., Geoghegan, K.F., Liu, S., Pletcher, M.T., Robinson, R.P., Sahasrabudhe, P., Salter, S., Stock, I.A., Jones, L.H.

To be published.

Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
CREB-binding protein119Homo sapiensMutation(s): 0 
Gene Names: CREBBP, CBP
EC: 2.3.1.48
UniProt & NIH Common Fund Data Resources
Find proteins for Q92793 (Homo sapiens)
Explore Q92793 
Go to UniProtKB:  Q92793
PHAROS:  Q92793
GTEx:  ENSG00000005339 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ92793
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
3OT
Query on 3OT
Download Ideal Coordinates CCD File 
B [auth A]2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one
C29 H31 N3 O3
ZSTNBLSPAMZIQD-UHFFFAOYSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
3OT BindingDB:  4WHU IC50: 210 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.11 Å
  • R-Value Free: 0.261 
  • R-Value Work: 0.208 
  • R-Value Observed: 0.210 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 25.284α = 90
b = 43.317β = 98.68
c = 51.387γ = 90
Software Package:
Software NamePurpose
BUSTERrefinement

Structure Validation

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Ligand Structure Quality Assessment 


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Entry History 

Deposition Data

  • Released Date: 2015-10-28 
    • Deposition Author(s): Liu, S.

Revision History  (Full details and data files)

  • Version 1.0: 2015-10-28
    Type: Initial release
  • Version 1.1: 2023-09-27
    Changes: Data collection, Database references, Derived calculations, Refinement description