9GEY | pdb_00009gey

Crystal structure of CREBBP bromodomain in complex with (R,E)-2-methyl-1,2,3,5,9,10,11,12,18,19,22,23-dodecahydro-17H,21H-14,16-etheno-7,26-(metheno)[1,4]diazepino[2,3-l]pyrido[2,1-d][1]oxa[5,17]diazacycloicosine-4,8-dione

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.56 Å
  • R-Value Free: 
    0.211 (Depositor), 0.212 (DCC) 
  • R-Value Work: 
    0.171 (Depositor), 0.171 (DCC) 
  • R-Value Observed: 
    0.173 (Depositor) 

Starting Model: experimental
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wwPDB Validation   3D Report Full Report


This is version 1.0 of the entry. See complete history. 


Literature

Crystal structure of CREBBP bromodomain in complex with (R,E)-2-methyl-1,2,3,5,9,10,11,12,18,19,22,23-dodecahydro-17H,21H-14,16-etheno-7,26-(metheno)[1,4]diazepino[2,3-l]pyrido[2,1-d][1]oxa[5,17]diazacycloicosine-4,8-dione

Amann, M., Boyd, A., Einsle, O., Guenther, S., Moroglu, M., Conway, S.

To be published.

Macromolecules
Find similar proteins by: 
(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
CREBBP
A, B
119Homo sapiensMutation(s): 0 
EC: 2.3.1.48 (PDB Primary Data), 2.3.1 (PDB Primary Data)
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 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
A1IKK (Subject of Investigation/LOI)
Query on A1IKK
Download Ideal Coordinates CCD File 
C [auth A],
E [auth B]		(R,E)-2-methyl-1,2,3,5,9,10,11,12,18,19,22,23-dodecahydro-17H,21H-14,16-etheno-7,26-(metheno)[1,4]diazepino[2,3-l]pyrido[2,1-d][1]oxa[5,17]diazacycloicosine-4,8-dione
C28 H36 N4 O3
LWYJFDNVCBLIQC-LJQANCHMSA-N
EDO
Query on EDO
Download Ideal Coordinates CCD File 
D [auth A]1,2-ETHANEDIOL
C2 H6 O2
LYCAIKOWRPUZTN-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.56 Å
  • R-Value Free:  0.211 (Depositor), 0.212 (DCC) 
  • R-Value Work:  0.171 (Depositor), 0.171 (DCC) 
  • R-Value Observed: 0.173 (Depositor) 
Space Group: P 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 28.363α = 98.09
b = 45.273β = 105.54
c = 50.073γ = 90.05
Software Package:
Software NamePurpose
PHENIXrefinement
Aimlessdata scaling
XDSdata reduction
PHASERphasing
PDB_EXTRACTdata extraction

Structure Validation

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View more in-depth experimental data
Entry History & Funding Information

Deposition Data

Funding OrganizationLocationGrant Number
German Research Foundation (DFG)GermanyRTG2202
Other governmentDMT00011

Revision History  (Full details and data files)

  • Version 1.0: 2025-08-20
    Type: Initial release