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Small-molecule ligands bind to a distinct pocket in RAS and inhibit sos-mediated nucleotide exchange activity

Analyse Small-molecule ligands bind to a distinct pocket in RAS and inhibit… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4DSN
Type: protein
Length: 180 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: GTPase KRAS, isoform 2B
EC: 3.6.-.-
UniProt: P01116
Ligands: GCP, MG
Pockets: 2 · best druggability 0.58

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	GTPase KRAS, isoform 2B (EC 3.6.-.-)	protein	180	39% helix, 24% strand	P01116

Ligands and binding sites

GCP · Phosphomethylphosphonic acid guanylate ester · ligand · chains A
MG · Magnesium ion · metal · 2 copies · chains A
EDO · 1,2-ethanediol · additive · 2 copies · chains A

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

Pockets

2 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	180	0.58	0.81	31	GCP, MG
2	52	0.28	0.75	13	empty

Compared structures

4DSN · Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated… · 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 P01116
Elsewhere: RCSB PDB 4DSN · PDBe 4DSN · UniProt P01116

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