MolNFT v1 · #144333 · protein
TAF1-BD2 bromodomain in complex with (E)-3-(6-(but-2-en-1-yl)-7-oxo-6, 7-dihydro-1H-PYRROLO[2,3-C]PYRIDIN-4-yl)-N,N-dimethylbenzamide
6BQD · Transcription initiation factor tfiid subunit 1: “TAF1-BD2 bromodomain in complex with (E)-3-(6-(but-2-en-1-yl)-7-oxo-6…”. X-ray diffraction, 1 ligand (69G), 4 pockets (best druggability 0.52). MolNFT v1 #144333 on GenesisL1: 3D…
- PDB
- 6BQD
- Type
- protein
- Length
- 258 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
- 69G
- Pockets
- 4 · best druggability 0.52
Structure
x-ray diffraction · 2 distinct chains · 71% 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 | 129 | 71% helix, 0% strand | P21675 |
| B | Transcription initiation factor tfiid subunit 1 (EC 2.3.1.48, 2.7.11.1) | protein | 129 | 71% helix, 0% strand | P21675 |
Ligands and binding sites
- 69G · 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 114 | 0.52 | 0.82 | 22 | 69G |
| 2 | 121 | 0.52 | 0.81 | 22 | 69G |
| 3 | 120 | 0.48 | 0.79 | 25 | empty |
| 4 | 96 | 0.35 | 0.74 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 716 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 6BQD · TAF1-BD2 bromodomain in complex with (E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo… · 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 0.97
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 6BQD · PDBe 6BQD · UniProt P21675
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