MolNFT v1 · #162636 · protein
Crystal structure of the light-driven sodium pump KR2 in the pentameric form, pH 6.0
6REX · Sodium pumping rhodopsin: “Crystal structure of the light-driven sodium pump KR2 in the pentameric form, pH 6.0”. X-ray diffraction, 3 ligands (LFA, RET, NA), 16 pockets (best druggability 0.75). MolNFT v1 #162636 on GenesisL1: 3D…
- PDB
- 6REX
- Type
- protein
- Length
- 1,365 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sodium pumping rhodopsin
- UniProt
- N0DKS8
- Ligands
- LFA, RET, NA
- Pockets
- 16 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 75% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E | Sodium pumping rhodopsin | protein | 273 | 75% helix, 3% strand | N0DKS8 |
Ligands and binding sites
- LFA · Eicosane · ligand · 35 copies · chains A, B, E, C, D
- RET · Retinal · ligand · 5 copies · chains A, B, C, D, E
- NA · Sodium ion · metal · 5 copies · chains A, B, C, D, E
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 23 copies · chains A, B, C, D, E
- BOG · octyl beta-D-glucopyranoside · additive · 5 copies · chains A, B, C, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 139 | 0.75 | 0.93 | 23 | LFA, RET |
| 2 | 593 | 0.74 | 0.80 | 57 | OLC |
| 3 | 139 | 0.73 | 0.92 | 22 | LFA, RET |
| 4 | 145 | 0.73 | 0.91 | 25 | LFA, RET |
| 5 | 586 | 0.73 | 0.80 | 57 | OLC |
Interfaces
5 interfaces between chains.
- C–D · 1322 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 1321 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 1320 Ų buried · 7 hydrogen bonds · protein-protein
- A–E · 1309 Ų buried · 8 hydrogen bonds · protein-protein
- D–E · 1301 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 cofactor (retinal Schiff base).
Compared structures
- 6REX · Crystal structure of the light-driven sodium pump KR2 in the pentameric form, pH 6.0 · 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 N0DKS8
- Elsewhere: RCSB PDB 6REX · PDBe 6REX · UniProt N0DKS8
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