MolNFT v1 · #127345 · protein

Dibenzooxepinone inhibitor 12B in complex with P38 MAPK

5MTX · Mitogen-activated protein kinase 14: “Dibenzooxepinone inhibitor 12B in complex with P38 MAPK”. X-ray diffraction, 1 ligand (FJI), 5 pockets (best druggability 0.68). MolNFT v1 #127345 on GenesisL1: 3D structure, binding sites and…

PDB: 5MTX
Type: protein
Length: 331 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mitogen-activated protein kinase 14
EC: 2.7.11.24
UniProt: Q16539
Ligands: FJI
Pockets: 5 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	331	39% helix, 16% strand	Q16539

Ligands and binding sites

FJI · 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-6~{H}-benzo[c][1]benzoxepine-9-carboxamide · ligand · chains A
BOG · octyl beta-D-glucopyranoside · additive · 2 copies · 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	345	0.68	0.82	39	FJI
2	227	0.62	0.81	27	BOG
3	116	0.42	0.76	24	empty
4	76	0.34	0.75	18	empty
5	68	0.32	0.75	17	empty

Compared structures

5MTX · Dibenzooxepi inhibitor 12b in complex with p38 MAPK · 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 Q16539
Elsewhere: RCSB PDB 5MTX · PDBe 5MTX · UniProt Q16539

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