MolNFT v1 · #114630 · protein
Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase
5BVE · Mitogen-activated protein kinase 1: “Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase”. X-ray diffraction, 2 ligands (4VG, SO4), 3 pockets (best druggability 0.66). MolNFT v1 #114630 on GenesisL1: 3D structure, binding…
- PDB
- 5BVE
- Type
- protein
- Length
- 330 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 1
- EC
- 2.7.11.24
- UniProt
- P28482
- Ligands
- 4VG, SO4
- Pockets
- 3 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 330 | 44% helix, 16% strand | P28482 |
Ligands and binding sites
- 4VG · 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4, 5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 316 | 0.66 | 0.81 | 35 | 4VG |
| 2 | 55 | 0.36 | 0.79 | 12 | empty |
| 3 | 58 | 0.32 | 0.76 | 16 | empty |
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 P28482
- Elsewhere: RCSB PDB 5BVE · PDBe 5BVE · UniProt P28482
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