MolNFT v2 · #121169 · protein
Dissecting Therapeutic Resistance to ERK Inhibition Rat Mutant SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide
5HD7 · Mitogen-activated protein kinase 1: “Dissecting Therapeutic Resistance to ERK Inhibition Rat Mutant SCH772984 in complex with…”. X-ray diffraction at 1.69, 2 ligands (38Z, SO4), 3 pockets (best druggability 0.69). MolNFT v2 #121169…
- PDB
- 5HD7
- Type
- protein
- Length
- 347 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.69
- Source
- Rattus norvegicus
- Molecule
- Mitogen-activated protein kinase 1
- EC
- 2.7.11.24
- UniProt
- P63086
- Ligands
- 38Z, SO4
- Pockets
- 3 · best druggability 0.69
Structure
x-ray diffraction · resolution 1.69 · 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 | 347 | 40% helix, 15% strand | P63086 |
Ligands and binding sites
- 38Z · (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide · 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
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 | 414 | 0.69 | 0.80 | 40 | 38Z |
| 2 | 113 | 0.49 | 0.80 | 28 | empty |
| 3 | 107 | 0.40 | 0.76 | 18 | SO4 |
Compared structures
- 5HD7 · Dissecting therapeutic resistance to ERK inhibition rat mutant SCH772984 in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P63086 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase 1 (P63086) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P63086
- Elsewhere: RCSB PDB 5HD7 · PDBe 5HD7 · UniProt P63086
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