MolNFT v1 · #149617 · protein
Crystal structure of human SP100 in complex with bromodomain-focused fragment FM009493B 2,3-dimethoxy-2,3-dimethyl-2,3-dihydro-1,4- benzodioxin-6-amine
6G5P · Nuclear autoantigen sp-100: “Crystal structure of human SP100 in complex with bromodomain-focused fragment FM009493B…”. X-ray diffraction, 3 ligands (EN8, ZN, CL), 4 pockets (best druggability 0.64). MolNFT v1 #149617 on GenesisL1…
- PDB
- 6G5P
- Type
- protein
- Length
- 350 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear autoantigen sp-100
- UniProt
- P23497
- Ligands
- EN8, ZN, CL
- Pockets
- 4 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear autoantigen sp-100 | protein | 177 | 50% helix, 5% strand | P23497 |
| B | Nuclear autoantigen sp-100 | protein | 173 | 49% helix, 6% strand | P23497 |
Ligands and binding sites
- EN8 · (2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine · ligand · chains A
- ZN · Zinc ion · metal · 4 copies · chains A, B
- CL · Chloride ion · ion · chains B
- EDO · 1,2-ethanediol · additive · 4 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 397 | 0.64 | 0.78 | 46 | MES, EDO |
| 2 | 52 | 0.44 | 0.83 | 15 | CL |
| 3 | 121 | 0.40 | 0.76 | 17 | empty |
| 4 | 83 | 0.32 | 0.74 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 536 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 6G5P · Crystal structure of human SP100 in complex with bromodomain-focused fragment FM009493b… · the same entry in another collection · chain A against A, TM-score 1.00
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 P23497
- Elsewhere: RCSB PDB 6G5P · PDBe 6G5P · UniProt P23497
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