MolNFT v1 · #161976 · protein

Crystal structure of KRAS-G12D in complex with gmp-pcp

6QUU · GTPase KRAS: “Crystal structure of KRAS-G12D in complex with gmp-pcp”. X-ray diffraction, 2 ligands (GCP, MG), 4 pockets (best druggability 0.70). MolNFT v1 #161976 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6QUU
Type: protein
Length: 334 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: GTPase KRAS
UniProt: P01116
Ligands: GCP, MG
Pockets: 4 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 27% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	GTPase KRAS	protein	167	38% helix, 27% strand	P01116

Ligands and binding sites

GCP · Phosphomethylphosphonic acid guanylate ester · ligand · 2 copies · chains A, B
MG · Magnesium ion · metal · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	291	0.70	0.84	41	GCP, MG
2	227	0.64	0.83	37	GCP, MG
3	295	0.52	0.74	32	empty
4	61	0.33	0.76	14	empty

Interfaces

1 interface between chains.

A–B · 676 Å² buried · 9 hydrogen bonds · protein-protein

Compared structures

6QUU · Crystal Structure of KRAS-G12D in complex with GMP-PCP · 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 6QUU · PDBe 6QUU · UniProt P01116

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