MolNFT v1 · #75544 · protein

Design and synthesis of a novel, orally efficacious tri-substituted thiophene based jnk inhibitor

3PTG · Mitogen-activated protein kinase 10: “Design and synthesis of a novel, orally efficacious tri-substituted thiophene based jnk inhibitor”. X-ray diffraction, 1 ligand (932), 5 pockets (best druggability 0.58). MolNFT v1 #75544 on…

PDB: 3PTG
Type: protein
Length: 350 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mitogen-activated protein kinase 10; C-jun-amino-terminal kinase-interacting protein 1
EC: 2.7.11.24
UniProt: P53779, Q9UQF2
Ligands: 932
Pockets: 5 · best druggability 0.58

Structure

x-ray diffraction · 2 distinct chains · 38% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 10 (EC 2.7.11.24)	protein	340	39% helix, 15% strand	P53779
J	C-jun-amino-terminal kinase-interacting protein 1	protein	10	0% helix, 0% strand	Q9UQF2

Ligands and binding sites

932 · N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide · ligand · chains A

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	218	0.58	0.79	27	932
2	62	0.53	0.87	13	empty
3	124	0.46	0.78	25	empty
4	58	0.35	0.78	11	empty
5	50	0.32	0.77	13	empty

Interfaces

1 interface between chains.

A–J · 592 Å² buried · 11 hydrogen bonds · protein-protein

Compared structures

3PTG · Design and Synthesis of a Novel, Orally Efficacious Tri-substituted Thiophene Based JNK… · the same entry in another collection · chain A against A, TM-score 1.00
P53779 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase 10 (P53779) · a predicted model of the same protein · chain A against A, TM-score 0.97
Q9UQF2 · AlphaFold monomer V2.0 prediction for C-jun-amino-terminal kinase- interacting protein 1… · a predicted model of the same protein · chain J against A, TM-score 0.41

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
Every structure of UniProt Q9UQF2
Elsewhere: RCSB PDB 3PTG · PDBe 3PTG · UniProt P53779 · UniProt Q9UQF2

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