MolNFT v1 · #129170 · protein

Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method.

5OCG · GTPase KRAS: “Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method.”. X-ray diffraction, 3 ligands (GNP, 9R5, MG), 2 pockets (best druggability 0.57). MolNFT v1 #129170 on GenesisL1: 3D…

PDB: 5OCG
Type: protein
Length: 172 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: GTPase KRAS
UniProt: P01116
Ligands: GNP, 9R5, MG
Pockets: 2 · best druggability 0.57

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 26% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	GTPase KRAS	protein	172	40% helix, 26% strand	P01116

Ligands and binding sites

GNP · Phosphoaminophosphonic acid-guanylate ester · ligand · chains A
9R5 · [(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine · ligand · chains A
MG · Magnesium ion · metal · 2 copies · chains A
GOL · Glycerol · additive · chains A
PEG · Di(hydroxyethyl)ether · additive · 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	174	0.57	0.81	30	MG, GNP
2	65	0.30	0.75	14	empty

Compared structures

5OCG · Discovery of small molecules binding to KRAS via high affinity antibody fragment… · 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 5OCG · PDBe 5OCG · UniProt P01116

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