MolNFT v1 · #179283 · protein
Crystal structure of the second bromodomain (BD2) of human TAF1 bound to PLK1 kinase inhibitor BI2536
7K0U · Transcription initiation factor tfiid subunit 1: “Crystal structure of the second bromodomain (BD2) of human TAF1 bound to PLK1 kinase inhibitor BI2536”. X-ray diffraction, 1 ligand (R78), 3 pockets (best druggability 0.51). MolNFT…
- 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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