Research workbench
Crystal structure of cng mimicking nak-etpp mutant cocrystallized with methylammonium
Analyse Crystal structure of cng mimicking nak-etpp mutant cocrystallized with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4RO2
- Type
- protein
- Length
- 346 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Potassium channel protein
- UniProt
- Q81HW2
- Ligands
- GLY, 3P8
- Pockets
- 4 · best druggability 0.67
Structure
x-ray diffraction · 4 distinct chains · 77% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Potassium channel protein | protein | 92 | 75% helix, 0% strand | Q81HW2 |
| B | Potassium channel protein | protein | 91 | 77% helix, 0% strand | Q81HW2 |
| C | Potassium channel protein | protein | 81 | 75% helix, 0% strand | Q81HW2 |
| D | Potassium channel protein | protein | 82 | 79% helix, 0% strand | Q81HW2 |
Ligands and binding sites
- GLY · Glycine · ligand · 28 copies · chains A, B, C, D
- 3P8 · methylammonium ion · ligand · 2 copies · chains A, B, C, D
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 4 copies · chains 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 | 683 | 0.67 | 0.75 | 70 | GLY |
| 2 | 203 | 0.46 | 0.74 | 28 | GLY |
| 3 | 82 | 0.40 | 0.77 | 14 | GLY |
| 4 | 70 | 0.36 | 0.77 | 16 | empty |
Interfaces
4 interfaces between chains.
- A–B · 822 Ų buried · 10 hydrogen bonds · protein-protein
- C–D · 767 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 282 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 95 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4RO2 · Crystal Structure of CNG mimicking NaK-ETPP mutant cocrystallized with Methylammonium · 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 4RO2 · PDBe 4RO2 · UniProt Q81HW2
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