MolNFT v1 · #64755 · protein

Human P38 MAP kinase in complex with RL45

3GCQ · Mitogen-activated protein kinase 14: “Human P38 MAP kinase in complex with RL45”. X-ray diffraction, 1 ligand (1BU), 7 pockets (best druggability 0.73). MolNFT v1 #64755 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3GCQ
Type: protein
Length: 337 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: 1BU
Pockets: 7 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	337	40% helix, 15% strand	Q16539

Ligands and binding sites

1BU · 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea · 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

7 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	424	0.73	0.83	47	1BU
2	155	0.66	0.86	26	BOG
3	142	0.43	0.75	19	empty
4	119	0.42	0.76	25	empty
5	76	0.34	0.75	17	empty

Compared structures

3GCQ · Human P38 MAP kinase in complex with RL45 · 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 3GCQ · PDBe 3GCQ · UniProt Q16539

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