MolNFT v1 · #180208 · protein

Thiophenyl-pyrazolourea derivatives as potent, brian penetrant, orally bioavailable, and isoform-selective JNK3 inhibitors

7KSI · Mitogen-activated protein kinase 10: “Thiophenyl-pyrazolourea derivatives as potent, brian penetrant, orally bioavailable, and isoform-selective…”. X-ray diffraction, 1 ligand (X3S), 2 pockets (best druggability 0.76). MolNFT v1…

PDB: 7KSI
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: X3S
Pockets: 2 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 10 (EC 2.7.11.24)	protein	346	40% helix, 17% strand	P53779

Ligands and binding sites

X3S · 4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-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	628	0.76	0.82	58	X3S
2	128	0.47	0.78	29	empty

Compared structures

7KSI · Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and… · 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 7KSI · PDBe 7KSI · UniProt P53779

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