MolNFT v1 · #170357 · protein

Crystal structure of P38 in complex with SR72

6Y4X · Mitogen-activated protein kinase 14: “Crystal structure of P38 in complex with SR72”. X-ray diffraction, 1 ligand (O8Q), 5 pockets (best druggability 0.75). MolNFT v1 #170357 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 6Y4X
Type: protein
Length: 351 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: P47811
Ligands: O8Q
Pockets: 5 · best druggability 0.75

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	351	41% helix, 14% strand	P47811

Ligands and binding sites

O8Q · 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl) ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide · ligand · chains A
EDO · 1,2-ethanediol · additive · 7 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	600	0.75	0.82	55	O8Q
2	408	0.61	0.76	49	EDO
3	128	0.39	0.74	21	EDO
4	54	0.27	0.74	14	empty
5	50	0.26	0.73	14	empty

Compared structures

6Y4X · Crystal structure of p38 in complex with SR72 · 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 P47811
Elsewhere: RCSB PDB 6Y4X · PDBe 6Y4X · UniProt P47811

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