MolNFT v1 · #10804 · protein
20S proteasome in complex with calpain-inhibitor I from archaeoglobus fulgidus
1J2Q · Proteasome alpha subunit: “20S proteasome in complex with calpain-inhibitor I from archaeoglobus fulgidus”. X-ray diffraction, 1 ligand (CIB), 20 pockets (best druggability 0.80). MolNFT v1 #10804 on GenesisL1: 3D structure, binding…
- PDB
- 1J2Q
- Type
- protein
- Length
- 3,073 residues
- Chains
- 14
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Proteasome alpha subunit; Proteasome beta subunit
- EC
- 3.4.25.1
- UniProt
- O29760, Q9P996
- Ligands
- CIB
- Pockets
- 20 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G | Proteasome alpha subunit (EC 3.4.25.1) | protein | 237 | 40% helix, 25% strand | O29760 |
| H, I, J, K, L, M, N | Proteasome beta subunit (EC 3.4.25.1) | protein | 202 | 37% helix, 32% strand | Q9P996 |
Ligands and binding sites
- CIB · 2-acetylamino-4-methyl-pentanoic acid [1-(1-formyl-pentylcarbamoyl)-3-methyl-butyl]-amide · ligand · 7 copies · chains H, I, J, K, L, M, N
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 976 | 0.80 | 0.82 | 136 | CIB |
| 2 | 880 | 0.76 | 0.80 | 91 | empty |
| 3 | 894 | 0.76 | 0.79 | 96 | empty |
| 4 | 871 | 0.76 | 0.79 | 90 | empty |
| 5 | 816 | 0.75 | 0.80 | 86 | empty |
Interfaces
28 interfaces between chains.
- A–B · 1390 Ų buried · 24 hydrogen bonds · protein-protein
- F–G · 1379 Ų buried · 23 hydrogen bonds · protein-protein
- A–G · 1364 Ų buried · 22 hydrogen bonds · protein-protein
- E–F · 1355 Ų buried · 21 hydrogen bonds · protein-protein
- B–C · 1347 Ų buried · 21 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 7 covalent (covalent ligand).
Compared structures
- 1J2Q · 20S proteasome in complex with calpain-Inhibitor I from archaeoglobus fulgidus · the same entry in another collection · chain I against I, 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 O29760
- Every structure of UniProt Q9P996
- Elsewhere: RCSB PDB 1J2Q · PDBe 1J2Q · UniProt O29760 · UniProt Q9P996
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