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Pyrazoloquinolones as novel, selective JNK1 inhibitors

Analyse Pyrazoloquinolones as novel, selective JNK1 inhibitors in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2G01
Type: protein
Length: 729 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mitogen-activated protein kinase 8; C-jun-amino-terminal kinase-interacting protein 1
EC: 2.7.1.37
UniProt: P45983, Q9UQF2
Ligands: 73Q, SO4
Pockets: 5 · best druggability 0.82

Structure

x-ray diffraction · 3 distinct chains · 32% helix, 12% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 8 (EC 2.7.1.37)	protein	355	34% helix, 9% strand	P45983
F, G	C-jun-amino-terminal kinase-interacting protein 1	protein	9	0% helix, 0% strand	Q9UQF2
B	Mitogen-activated protein kinase 8 (EC 2.7.1.37)	protein	356	31% helix, 14% strand	P45983

Ligands and binding sites

73Q · 6-chloro-9-hydroxy-1,3-dimethyl-1,9-dihydro-4H-pyrazolo[3,4-b]quinolin-4-one · ligand · 2 copies · chains A, B
SO4 · Sulfate ion · ion · 4 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1040	0.82	0.83	117	SO4, 73Q
2	230	0.66	0.83	27	73Q
3	59	0.46	0.83	18	empty
4	50	0.43	0.84	17	empty
5	63	0.28	0.74	17	empty

Interfaces

3 interfaces between chains.

A–B · 681 Å² buried · 4 hydrogen bonds · protein-protein
B–G · 628 Å² buried · 8 hydrogen bonds · protein-protein
A–F · 568 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

2G01 · Pyrazoloquinolones as Novel, Selective JNK1 inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
P45983 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase 8 (P45983) · a predicted model of the same protein · chain A against A, TM-score 0.96
Q9UQF2 · AlphaFold monomer V2.0 prediction for C-jun-amino-terminal kinase- interacting protein 1… · a predicted model of the same protein · chain F against A, TM-score 0.51

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 P45983
Every structure of UniProt Q9UQF2
Elsewhere: RCSB PDB 2G01 · PDBe 2G01 · UniProt P45983 · UniProt Q9UQF2

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