Research workbench
Opua inhibited inward-facing, sbd docked
Analyse Opua inhibited inward-facing, sbd docked in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7AHH
- Type
- protein
- Length
- 1,562 residues
- Chains
- 4
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ABC transporter permease subunit; ABC-type PROLINE/GLYCINE betaine transport system…
- UniProt
- A0A0V8ETW8, A0A0R2NIU5
- Ligands
- ANP, BET, 2BA
- Pockets
- 20 · best druggability 0.81
Structure
electron microscopy · 3 distinct chains · 59% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ABC transporter permease subunit | protein | 526 | 63% helix, 9% strand | A0A0V8ETW8 |
| B | ABC transporter permease subunit | protein | 272 | 84% helix, 0% strand | A0A0V8ETW8 |
| C, D | ABC-type PROLINE/GLYCINE betaine transport system ATPase component | protein | 382 | 37% helix, 17% strand | A0A0R2NIU5 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains C, D
- BET · Trimethyl glycine · ligand · chains A
- 2BA · (2r,3r,3as,5r,7ar,9r,10r,10as,12r,14ar)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-D:3', 2'-J][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5, 10,12-tetrol 5,12-dioxide · ligand · chains C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 874 | 0.81 | 0.83 | 77 | 2BA |
| 2 | 1052 | 0.79 | 0.81 | 105 | empty |
| 3 | 714 | 0.77 | 0.82 | 60 | empty |
| 4 | 277 | 0.59 | 0.77 | 27 | empty |
| 5 | 129 | 0.59 | 0.85 | 23 | empty |
Interfaces
4 interfaces between chains.
- A–B · 2554 Ų buried · 13 hydrogen bonds · protein-protein
- C–D · 2309 Ų buried · 9 hydrogen bonds · protein-protein
- B–D · 907 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 906 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 7AHH · OpuA inhibited inward-facing, SBD docked · 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 A0A0V8ETW8
- Every structure of UniProt A0A0R2NIU5
- Elsewhere: RCSB PDB 7AHH · PDBe 7AHH · UniProt A0A0V8ETW8 · UniProt A0A0R2NIU5
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