MolNFT v1 · #66575 · protein

Human P38 MAP kinase in complex with scios-469

3HUB · Mitogen-activated protein kinase 14: “Human P38 MAP kinase in complex with scios-469”. X-ray diffraction, 1 ligand (469), 6 pockets (best druggability 0.72). MolNFT v1 #66575 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 3HUB
Type: protein
Length: 335 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: 469
Pockets: 6 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	335	39% helix, 14% strand	Q16539

Ligands and binding sites

469 · 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide · ligand · chains A
BOG · octyl beta-D-glucopyranoside · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

6 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	370	0.72	0.83	33	469
2	204	0.65	0.83	31	BOG
3	88	0.39	0.77	19	empty
4	109	0.38	0.75	19	empty
5	56	0.31	0.76	16	empty

Compared structures

3HUB · Human p38 MAP Kinase in Complex with Scios-469 · 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 3HUB · PDBe 3HUB · UniProt Q16539

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