MolNFT v1 · #164825 · protein

X-ray structure of human K-RAS G12C in complex with covalent isoquinolinone inhibitor (compound 17)

6TAN · GTPase KRAS: “X-ray structure of human K-RAS G12C in complex with covalent isoquinolinone inhibitor (compound 17)”. X-ray diffraction, 3 ligands (GDP, MZN, MG), 2 pockets (best druggability 0.64). MolNFT v1 #164825 on GenesisL1: 3D…

PDB: 6TAN
Type: protein
Length: 170 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: GTPase KRAS
UniProt: P01116
Ligands: GDP, MZN, MG
Pockets: 2 · best druggability 0.64

Structure

x-ray diffraction · 1 distinct chain · 37% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	GTPase KRAS	protein	170	37% helix, 25% strand	P01116

Ligands and binding sites

GDP · Guanosine-5'-diphosphate · ligand · chains A
MZN · 7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one · ligand · chains A
MG · Magnesium ion · metal · 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	318	0.64	0.80	43	GDP, MG, MZN
2	52	0.31	0.76	15	empty

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

6TAN · X-ray structure of human K-RAS G12C in complex with covalent isoquinolinone inhibitor… · 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 6TAN · PDBe 6TAN · UniProt P01116

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