MolNFT v1 · #50365 · protein

Phenylalanine pyrrolotriazine P38 alpha MAP kinase inhibitor compound 11J

2RG6 · Mitogen-activated protein kinase 14: “Phenylalanine pyrrolotriazine P38 alpha MAP kinase inhibitor compound 11J”. X-ray diffraction, 1 ligand (287), 4 pockets (best druggability 0.60). MolNFT v1 #50365 on GenesisL1: 3D structure…

PDB: 2RG6
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: 287
Pockets: 4 · best druggability 0.60

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 14 (EC 2.7.11.24)	protein	335	41% helix, 15% strand	Q16539

Ligands and binding sites

287 · 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide · ligand · 2 copies · chains A

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

Pockets

4 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	288	0.60	0.78	37	287
2	182	0.46	0.75	26	empty
3	100	0.36	0.74	18	empty
4	84	0.34	0.74	18	empty

Compared structures

2RG6 · Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11J · 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 2RG6 · PDBe 2RG6 · UniProt Q16539

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