MolNFT v1 · #157091 · protein
N-terminal bromodomain of human BRD2 with N-((4-(3-(N- cyclopentylsulfamoyl)-4-methylphenyl)-3-methylisoxazol-5-YL)METHYL) acetamide inhibitor
6MO7 · Bromodomain-containing protein 2: “N-terminal bromodomain of human BRD2 with N-((4-(3-(N- cyclopentylsulfamoyl)-4-methylphenyl)-3-methylisoxazol…”. X-ray diffraction, 1 ligand (JWA), 5 pockets (best druggability 0.73). MolNFT v1…
- PDB
- 6MO7
- Type
- protein
- Length
- 327 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 2
- UniProt
- P25440
- Ligands
- JWA
- Pockets
- 5 · best druggability 0.73
Structure
x-ray diffraction · 3 distinct chains · 64% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bromodomain-containing protein 2 | protein | 114 | 61% helix, 2% strand | P25440 |
| B | Bromodomain-containing protein 2 | protein | 107 | 65% helix, 0% strand | P25440 |
| C | Bromodomain-containing protein 2 | protein | 106 | 65% helix, 0% strand | P25440 |
Ligands and binding sites
- JWA · N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 493 | 0.73 | 0.82 | 52 | JWA |
| 2 | 122 | 0.53 | 0.81 | 19 | JWA |
| 3 | 125 | 0.50 | 0.80 | 19 | JWA |
| 4 | 110 | 0.40 | 0.76 | 20 | empty |
| 5 | 68 | 0.33 | 0.76 | 17 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1066 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 301 Ų buried · 3 hydrogen bonds · protein-protein
- B–C · 45 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6MO7 · N-terminal bromodomain of human BRD2 with N-((4-(3-(N-cyclopentylsulfamoyl)-4-methylphenyl… · the same entry in another collection · chain A against A, TM-score 1.00
- P25440 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 2 (P25440) · 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 P25440
- Elsewhere: RCSB PDB 6MO7 · PDBe 6MO7 · UniProt P25440
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