Download MendeleyDesign and Synthesis of A Biaryl Series As Inhibitors for the Bromodomains of CBP/P300
Murray, J.M.To be published.
6ALB
CREBBP bromodomain in complex with Cpd 30 (1-(3-(3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one)
- PDB DOI: https://doi.org/10.2210/pdb6ALB/pdb
- Classification: PROTEIN BINDING/INHIBITOR
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2017-08-07 Released: 2018-10-17
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.05 Å
- R-Value Free: 0.242
- R-Value Work: 0.221
- R-Value Observed: 0.222
Starting Model: experimental
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This is version 1.1 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| CREB-binding protein | 233 | Homo sapiens | Mutation(s): 0 Gene Names: CREBBP, CBP EC: 2.3.1.48 (PDB Primary Data), 2.3.1 (UniProt) |  | |
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 Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q92793 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| BKJ Query on BKJ | F [auth A] | 1-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one C26 H28 N6 O2 RPDQYBNAJDAGIK-UHFFFAOYSA-N |  | ||
| B3P Query on B3P | E [auth A] | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL C11 H26 N2 O6 HHKZCCWKTZRCCL-UHFFFAOYSA-N |  | ||
| ZN Query on ZN | B [auth A], C [auth A], D [auth A] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.05 Å
- R-Value Free: 0.242
- R-Value Work: 0.221
- R-Value Observed: 0.222
- Space Group: C 1 2 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 92.004 | α = 90 |
| b = 60.635 | β = 102.69 |
| c = 53.835 | γ = 90 |
| Software Name | Purpose |
|---|---|
| DENZO | data reduction |
| SCALEPACK | data scaling |
| PHENIX | refinement |
| PDB_EXTRACT | data extraction |
| PHASER | phasing |
Entry History
Deposition Data
- Released Date: 2018-10-17 Deposition Author(s): Murray, J.M.
Revision History (Full details and data files)
- Version 1.0: 2018-10-17
Type: Initial release - Version 1.1: 2023-10-04
Changes: Data collection, Database references, Refinement description
