MolNFT v1 · #124929 · protein
Crystal structure of the bromodomain of human crebbp bound to pyrazolopiperidine scaffold
5KTU · Creb-binding protein: “Crystal structure of the bromodomain of human crebbp bound to pyrazolopiperidine scaffold”. X-ray diffraction, 1 ligand (6XB), 1 pocket (best druggability 0.73). MolNFT v1 #124929 on GenesisL1: 3D structure…
- PDB
- 5KTU
- Type
- protein
- Length
- 220 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Creb-binding protein
- EC
- 2.3.1.48
- UniProt
- Q92793
- Ligands
- 6XB
- Pockets
- 1 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 68% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Creb-binding protein (EC 2.3.1.48) | protein | 107 | 67% helix, 0% strand | Q92793 |
| B | Creb-binding protein (EC 2.3.1.48) | protein | 113 | 68% helix, 0% strand | Q92793 |
Ligands and binding sites
- 6XB · 1-(3-phenylazanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone · ligand · chains A, B
- DMS · Dimethyl sulfoxide · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 590 | 0.73 | 0.80 | 56 | 6XB, DMS |
Interfaces
1 interface between chains.
- A–B · 536 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 5KTU · Crystal structure of the bromodomain of human CREBBP bound to pyrazolopiperidine scaffold · the same entry in another collection · chain A against A, TM-score 1.00
- Q92793 · AlphaFold monomer V2.0 prediction for creb-binding protein (Q92793) · a predicted model of the same protein · chain B against A, TM-score 0.99
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q92793
- Elsewhere: RCSB PDB 5KTU · PDBe 5KTU · UniProt Q92793
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