MolNFT v1 · #186664 · protein
Cryo-EM structure of human P97 bound to cb-5083 and ADP.
7RLI · Transitional endoplasmic reticulum ATPase: “Cryo-EM structure of human P97 bound to cb-5083 and ADP.”. Electron microscopy, 2 ligands (JDP, ADP), 20 pockets (best druggability 0.84). MolNFT v1 #186664 on GenesisL1: 3D structure…
- PDB
- 7RLI
- Type
- protein
- Length
- 8,820 residues
- Chains
- 12
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transitional endoplasmic reticulum ATPase
- EC
- 3.6.4.6
- UniProt
- P55072
- Ligands
- JDP, ADP
- Pockets
- 20 · best druggability 0.84
Structure
electron microscopy · 1 distinct chain · 38% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H, I, J, K, L | Transitional endoplasmic reticulum ATPase (EC 3.6.4.6) | protein | 735 | 38% helix, 12% strand | P55072 |
Ligands and binding sites
- JDP · 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide · ligand · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- ADP · Adenosine-5'-diphosphate · ligand · 12 copies · chains A, F, B, C, D, E, G, L, H, I, J, K
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 | 1105 | 0.84 | 0.85 | 136 | ADP |
| 2 | 951 | 0.84 | 0.85 | 109 | empty |
| 3 | 1143 | 0.84 | 0.85 | 130 | ADP |
| 4 | 1142 | 0.84 | 0.85 | 142 | ADP |
| 5 | 864 | 0.83 | 0.85 | 101 | empty |
Interfaces
31 interfaces between chains.
- J–K · 3790 Ų buried · 40 hydrogen bonds · protein-protein
- E–F · 3766 Ų buried · 42 hydrogen bonds · protein-protein
- B–C · 3736 Ų buried · 39 hydrogen bonds · protein-protein
- K–L · 3718 Ų buried · 37 hydrogen bonds · protein-protein
- A–F · 3717 Ų buried · 38 hydrogen bonds · protein-protein
Compared structures
- 7RLI · Cryo-EM structure of human p97 bound to CB-5083 and ADP. · 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 P55072
- Elsewhere: RCSB PDB 7RLI · PDBe 7RLI · UniProt P55072
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