MolNFT v1 · #180973 · protein

The haddock model of GDP KRAS in complex with promazine using chemical shift perturbations and intermolecular noes

7LGI · GTPase KRAS: “The haddock model of GDP KRAS in complex with promazine using chemical shift perturbations and intermolecular…”. Solution nmr, 3 ligands (GDP, P2Z, MG), 3 pockets (best druggability 0.49). MolNFT v1 #180973 on…

PDB: 7LGI
Type: protein
Length: 169 residues
Chains: 1
Method: solution nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: GTPase KRAS
EC: 3.6.5.2
UniProt: P01116
Ligands: GDP, P2Z, MG
Pockets: 3 · best druggability 0.49

Structure

solution nmr · 1 distinct chain · 36% helix, 27% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	GTPase KRAS (EC 3.6.5.2)	protein	169	36% helix, 27% strand	P01116

Ligands and binding sites

GDP · Guanosine-5'-diphosphate · ligand · chains A
P2Z · Promazine · 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

3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	140	0.49	0.78	26	GDP
2	73	0.42	0.81	18	empty
3	53	0.33	0.78	19	P2Z

Compared structures

7LGI · The haddock model of GDP KRas in complex with promazine using chemical shift… · 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 7LGI · PDBe 7LGI · UniProt P01116

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