MolNFT v1 · #105521 · protein
Crystal structure of cng mimicking nak-etpp mutant cocrystallized with dimethylammonium
4R7C · Potassium channel protein: “Crystal structure of cng mimicking nak-etpp mutant cocrystallized with dimethylammonium”. X-ray diffraction, 2 ligands (GLY, DMN), 4 pockets (best druggability 0.68). MolNFT v1 #105521 on GenesisL1: 3D…
- PDB
- 4R7C
- Type
- protein
- Length
- 364 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Potassium channel protein
- UniProt
- Q81HW2
- Ligands
- GLY, DMN
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 4 distinct chains · 77% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Potassium channel protein | protein | 93 | 77% helix, 0% strand | Q81HW2 |
| B | Potassium channel protein | protein | 94 | 78% helix, 0% strand | Q81HW2 |
| C | Potassium channel protein | protein | 88 | 78% helix, 0% strand | Q81HW2 |
| D | Potassium channel protein | protein | 89 | 75% helix, 0% strand | Q81HW2 |
Ligands and binding sites
- GLY · Glycine · ligand · 29 copies · chains A, B, C, D
- DMN · Dimethylamine · ligand · 25 copies · chains A, B, D, C
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 9 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 779 | 0.68 | 0.75 | 74 | GLY, MPD, DMN |
| 2 | 80 | 0.41 | 0.78 | 14 | DMN |
| 3 | 132 | 0.40 | 0.74 | 24 | GLY |
| 4 | 67 | 0.39 | 0.79 | 13 | DMN |
Interfaces
4 interfaces between chains.
- A–B · 836 Ų buried · 7 hydrogen bonds · protein-protein
- C–D · 827 Ų buried · 7 hydrogen bonds · protein-protein
- B–C · 228 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 146 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4R7C · Crystal Structure of CNG mimicking NaK-ETPP mutant cocrystallized with DiMethylammonium · 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 Q81HW2
- Elsewhere: RCSB PDB 4R7C · PDBe 4R7C · UniProt Q81HW2
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