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Crystal structure of the second bromodomain (BD2) of human TAF1 bound to PLK1 kinase inhibitor BI2536
Analyse Crystal structure of the second bromodomain (BD2) of human TAF1 bound to PLK1… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7K0U
- Type
- protein
- Length
- 248 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcription initiation factor tfiid subunit 1
- EC
- 2.3.1.48, 2.7.11.1
- UniProt
- P21675
- Ligands
- R78
- Pockets
- 3 · best druggability 0.51
Structure
x-ray diffraction · 2 distinct chains · 72% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcription initiation factor tfiid subunit 1 (EC 2.3.1.48, 2.7.11.1) | protein | 128 | 73% helix, 0% strand | P21675 |
| B | Transcription initiation factor tfiid subunit 1 (EC 2.3.1.48, 2.7.11.1) | protein | 120 | 71% helix, 0% strand | P21675 |
Ligands and binding sites
- R78 · 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide · ligand · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 269 | 0.51 | 0.74 | 29 | empty |
| 2 | 92 | 0.47 | 0.80 | 17 | empty |
| 3 | 105 | 0.46 | 0.79 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 314 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 7K0U · Crystal structure of the second bromodomain (BD2) of human TAF1 bound to PLK1 kinase… · the same entry in another collection · chain A against A, TM-score 1.00
- P21675 · AlphaFold monomer V2.0 prediction for transcription initiation factor tfiid subunit 1… · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P21675
- Elsewhere: RCSB PDB 7K0U · PDBe 7K0U · UniProt P21675
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