MolNFT v1 · #166950 · protein
Inhibitory scaffolding of the ancient MAPK, ERK7
6V6A · Mitogen-activated protein kinase: “Inhibitory scaffolding of the ancient MAPK, ERK7”. X-ray diffraction, 8 pockets (best druggability 0.72). MolNFT v1 #166950 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6V6A
- Type
- protein
- Length
- 682 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase; Apical cap protein 9 (AC9)
- EC
- 2.7.11.24
- UniProt
- Q2QDG8, S7V0W9
- Pockets
- 8 · best druggability 0.72
Structure
x-ray diffraction · 3 distinct chains · 42% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase (EC 2.7.11.24) | protein | 317 | 44% helix, 15% strand | Q2QDG8 |
| B, D | Apical cap protein 9 (AC9) | protein | 33 | 21% helix, 0% strand | S7V0W9 |
| C | Mitogen-activated protein kinase (EC 2.7.11.24) | protein | 299 | 41% helix, 16% strand | Q2QDG8 |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 782 | 0.72 | 0.78 | 73 | empty |
| 2 | 288 | 0.62 | 0.80 | 40 | empty |
| 3 | 87 | 0.49 | 0.82 | 19 | EDO |
| 4 | 62 | 0.44 | 0.82 | 13 | empty |
| 5 | 53 | 0.34 | 0.78 | 14 | EDO |
Interfaces
6 interfaces between chains.
- A–B · 1754 Ų buried · 28 hydrogen bonds · protein-protein
- C–D · 1701 Ų buried · 23 hydrogen bonds · protein-protein
- A–C · 203 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 90 Ų buried · 0 hydrogen bonds · protein-protein
- A–D · 78 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6V6A · Inhibitory scaffolding of the ancient MAPK, ERK7 · 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 Q2QDG8
- Every structure of UniProt S7V0W9
- Elsewhere: RCSB PDB 6V6A · PDBe 6V6A · UniProt Q2QDG8 · UniProt S7V0W9
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