MolNFT v1 · #73943 · protein

Crystal structure of salmo salar P38ALPHA

3OHT: “Crystal structure of salmo salar P38ALPHA”. X-ray diffraction, 2 ligands (1N1, SO4), 9 pockets (best druggability 0.79). MolNFT v1 #73943 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3OHT
Type: protein
Length: 662 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: P38A
UniProt: A9UJZ9
Ligands: 1N1, SO4
Pockets: 9 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	P38A	protein	331	41% helix, 17% strand	A9UJZ9

Ligands and binding sites

1N1 · N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide · ligand · 4 copies · chains A, B
SO4 · Sulfate ion · ion · 2 copies · chains B

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

Pockets

9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1009	0.79	0.81	113	1N1, SO4
2	386	0.68	0.81	41	empty
3	154	0.65	0.86	24	1N1
4	149	0.63	0.85	24	1N1
5	139	0.42	0.75	21	empty

Interfaces

1 interface between chains.

A–B · 2779 Å² buried · 24 hydrogen bonds · protein-protein

Compared structures

3OHT · Crystal Structure of Salmo Salar p38alpha · 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 A9UJZ9
Elsewhere: RCSB PDB 3OHT · PDBe 3OHT · UniProt A9UJZ9

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