MolNFT v1 · #125636 · protein
Human 20S proteasome complex with oprozomib in mg-acetate at 2.2 ångström
5LEZ · Proteasome subunit alpha type-2: “Human 20S proteasome complex with oprozomib in mg-acetate at 2.2 ångström”. X-ray diffraction, 4 ligands (6V9, 6VA, MG), 20 pockets (best druggability 0.81). MolNFT v1 #125636 on GenesisL1: 3D…
- PDB
- 5LEZ
- Type
- protein
- Length
- 6,236 residues
- Chains
- 32
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Proteasome subunit alpha type-2; Proteasome subunit alpha type-4; Proteasome subunit…
- EC
- 3.4.25.1
- UniProt
- P25787, P25789, O14818, P28066, P25786, P25788, P60900, Q99436, P49720, P49721, P28074, P20618, P28070, P28072
- Ligands
- 6V9, 6VA, MG, K
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 22 distinct chains · 36% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, O | Proteasome subunit alpha type-2 (EC 3.4.25.1) | protein | 230 | 35% helix, 27% strand | P25787 |
| B | Proteasome subunit alpha type-4 (EC 3.4.25.1) | protein | 248 | 38% helix, 27% strand | P25789 |
| C | Proteasome subunit alpha type-7 (EC 3.4.25.1) | protein | 237 | 37% helix, 26% strand | O14818 |
| D, R | Proteasome subunit alpha type-5 (EC 3.4.25.1) | protein | 233 | 33% helix, 28% strand | P28066 |
| E | Proteasome subunit alpha type-1 (EC 3.4.25.1) | protein | 234 | 37% helix, 27% strand | P25786 |
| F | Proteasome subunit alpha type-3 (EC 3.4.25.1) | protein | 239 | 38% helix, 27% strand | P25788 |
| G | Proteasome subunit alpha type-6 (EC 3.4.25.1) | protein | 244 | 39% helix, 26% strand | P60900 |
| H, V | Proteasome subunit beta type-7 (EC 3.4.25.1) | protein | 220 | 30% helix, 35% strand | Q99436 |
| I, W | Proteasome subunit beta type-3 (EC 3.4.25.1) | protein | 204 | 31% helix, 33% strand | P49720 |
| J, X | Proteasome subunit beta type-2 (EC 3.4.25.1) | protein | 196 | 33% helix, 36% strand | P49721 |
| K | Proteasome subunit beta type-5 (EC 3.4.25.1) | protein | 200 | 36% helix, 36% strand | P28074 |
| L, Z | Proteasome subunit beta type-1 (EC 3.4.25.1) | protein | 213 | 30% helix, 33% strand | P20618 |
| M, a | Proteasome subunit beta type-4 (EC 3.4.25.1) | protein | 216 | 34% helix, 34% strand | P28070 |
| N | Proteasome subunit beta type-6 (EC 3.4.25.1) | protein | 202 | 36% helix, 34% strand | P28072 |
| P | Proteasome subunit alpha type-4 (EC 3.4.25.1) | protein | 247 | 37% helix, 27% strand | P25789 |
| Q | Proteasome subunit alpha type-7 (EC 3.4.25.1) | protein | 235 | 39% helix, 26% strand | O14818 |
| S | Proteasome subunit alpha type-1 (EC 3.4.25.1) | protein | 238 | 37% helix, 26% strand | P25786 |
| T | Proteasome subunit alpha type-3 (EC 3.4.25.1) | protein | 240 | 38% helix, 27% strand | P25788 |
| U | Proteasome subunit alpha type-6 (EC 3.4.25.1) | protein | 238 | 39% helix, 26% strand | P60900 |
| Y | Proteasome subunit beta type-5 (EC 3.4.25.1) | protein | 199 | 36% helix, 36% strand | P28074 |
| b | Proteasome subunit beta type-6 (EC 3.4.25.1) | protein | 203 | 36% helix, 33% strand | P28072 |
| c, d, e, f | Bound oprozomib | protein | 2 | 0% helix, 0% strand | — |
Ligands and binding sites
- 6V9 · 2-methyl-1,3-thiazole-5-carboxylic acid · ligand · 4 copies · chains K, L, c, H, N, d, Y, Z, e, V, b, f
- 6VA · (3~{R},4~{S})-4-azanyl-2-methyl-5-phenyl-pentane-2,3-diol · ligand · 4 copies · chains K, L, c, N, d, Y, Z, e, b, f
- MG · Magnesium ion · metal · 10 copies · chains H, N, Z, I, Y, J, K, W, L, V, b, X
- K · Potassium ion · metal · 6 copies · chains G, L, N, U, Z, b
- 1PE · Pentaethylene glycol · additive · 9 copies · chains H, I, J, D, K, L, M, V, b, G, N, U, W, X, R, Y, Z, a
- ACT · Acetate ion · additive · 4 copies · chains K, c, N, d, Y, e, b, f
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1052 | 0.81 | 0.82 | 146 | 6VA |
| 2 | 1083 | 0.81 | 0.82 | 147 | 6VA |
| 3 | 991 | 0.80 | 0.81 | 98 | empty |
| 4 | 738 | 0.79 | 0.83 | 84 | empty |
| 5 | 919 | 0.78 | 0.81 | 94 | empty |
Interfaces
92 interfaces between chains.
- H–I · 1683 Ų buried · 34 hydrogen bonds · protein-protein
- A–G · 1613 Ų buried · 21 hydrogen bonds · protein-protein
- P–Q · 1505 Ų buried · 27 hydrogen bonds · protein-protein
- O–U · 1493 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 1482 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 20 modified, 12 covalent (nonstandard, covalent ligand, alkylation).
Compared structures
- 5LEZ · Human 20S proteasome complex with Oprozomib in Mg-Acetate at 2.2 Angstrom · the same entry in another collection · chain J against J, 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 P25787
- Every structure of UniProt P25789
- Every structure of UniProt O14818
- Every structure of UniProt P28066
- Every structure of UniProt P25786
- Every structure of UniProt P25788
- Every structure of UniProt P60900
- Every structure of UniProt Q99436
- Every structure of UniProt P49720
- Every structure of UniProt P49721
- Every structure of UniProt P28074
- Every structure of UniProt P20618
- Every structure of UniProt P28070
- Every structure of UniProt P28072
- Elsewhere: RCSB PDB 5LEZ · PDBe 5LEZ · UniProt P25787 · UniProt P25789 · UniProt O14818 · UniProt P28066 · UniProt P25786 · UniProt P25788 · UniProt P60900 · UniProt Q99436 · UniProt P49720 · UniProt P49721 · UniProt P28074 · UniProt P20618 · UniProt P28070 · UniProt P28072
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