MolNFT v1 · #183474 · protein

Re-refinement of MK3-inhibitor complex

7NRB · MAP kinase-activated protein kinase 3: “Re-refinement of MK3-inhibitor complex”. X-ray diffraction, 1 ligand (P4O), 3 pockets (best druggability 0.61). MolNFT v1 #183474 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7NRB
Type: protein
Length: 273 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: MAP kinase-activated protein kinase 3
EC: 2.7.11.1
UniProt: Q16644
Ligands: P4O
Pockets: 3 · best druggability 0.61

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	MAP kinase-activated protein kinase 3 (EC 2.7.11.1)	protein	273	43% helix, 22% strand	Q16644

Ligands and binding sites

P4O · 2-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one · ligand · chains A

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

Pockets

3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	164	0.61	0.83	28	P4O
2	76	0.38	0.78	13	empty
3	59	0.31	0.75	15	empty

Compared structures

7NRB · Re-refinement of MK3-inhibitor complex · the same entry in another collection · chain A against A, TM-score 1.00
Q16644 · AlphaFold monomer V2.0 prediction for MAP kinase-activated protein kinase 3 (Q16644) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 Q16644
Elsewhere: RCSB PDB 7NRB · PDBe 7NRB · UniProt Q16644

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