MolNFT v1 · #114631 · protein
Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase
5BVF · Mitogen-activated protein kinase 1: “Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase”. X-ray diffraction, 2 ligands (4VJ, SO4), 2 pockets (best druggability 0.64). MolNFT v1 #114631 on GenesisL1: 3D structure, binding…
- PDB
- 5BVF
- Type
- protein
- Length
- 327 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
- 4VJ, SO4
- Pockets
- 2 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 1 (EC 2.7.11.24) | protein | 327 | 40% helix, 15% strand | P28482 |
Ligands and binding sites
- 4VJ · 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S, 3R)-3-hydroxycyclopentyl]amino}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 · 5 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 314 | 0.64 | 0.80 | 34 | 4VJ |
| 2 | 88 | 0.37 | 0.76 | 17 | empty |
Compared structures
- 5BVF · Tetrahydropyrrolo-diazepe s as inhibitors of ERK2 kinase · 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 P28482
- Elsewhere: RCSB PDB 5BVF · PDBe 5BVF · UniProt P28482
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