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N-aromatic-substituted indazole derivatives as brain penetrant and orally bioavailable JNK3 inhibitors

Analyse N-aromatic-substituted indazole derivatives as brain penetrant and orally… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 7S1N
Type: protein
Length: 346 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mitogen-activated protein kinase 10
EC: 2.7.11.24
UniProt: P53779
Ligands: 86C
Pockets: 2 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 10 (EC 2.7.11.24)	protein	346	39% helix, 17% strand	P53779

Ligands and binding sites

86C · 4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3, 4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide · ligand · 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	687	0.74	0.80	69	86C
2	61	0.31	0.75	17	empty

Compared structures

7S1N · N-Aromatic-Substituted Indazole Derivatives as Brain Penetrant and Orally Bioavailable… · 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 P53779
Elsewhere: RCSB PDB 7S1N · PDBe 7S1N · UniProt P53779

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