MolNFT v1 · #134654 · protein

Human P38ALPHA MAP kinase in complex with dibenzosuberone compound 2

5TBE · Mitogen-activated protein kinase 14: “Human P38ALPHA MAP kinase in complex with dibenzosuberone compound 2”. X-ray diffraction, 1 ligand (78L), 5 pockets (best druggability 0.69). MolNFT v1 #134654 on GenesisL1: 3D structure…

PDB: 5TBE
Type: protein
Length: 332 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: 78L
Pockets: 5 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	332	39% helix, 15% strand	Q16539

Ligands and binding sites

78L · ~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide · 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	267	0.69	0.84	41	78L
2	185	0.66	0.85	28	empty
3	81	0.36	0.76	18	empty
4	94	0.36	0.74	16	empty
5	69	0.30	0.74	19	empty

Compared structures

5TBE · Human p38alpha MAP Kinase in Complex with Dibenzosuberone Compound 2 · 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 5TBE · PDBe 5TBE · UniProt Q16539

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