MolNFT v1 · #186798 · protein

KRAS G12D in complex with mrtx-1133

7RPZ · Isoform 2B of GTPase KRAS: “KRAS G12D in complex with mrtx-1133”. X-ray diffraction, 3 ligands (GDP, 6IC, MG), 2 pockets (best druggability 0.70). MolNFT v1 #186798 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7RPZ
Type: protein
Length: 168 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Isoform 2B of GTPase KRAS
EC: 3.6.5.2
Ligands: GDP, 6IC, MG
Pockets: 2 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Isoform 2B of GTPase KRAS (EC 3.6.5.2)	protein	168	38% helix, 24% strand	—

Ligands and binding sites

GDP · Guanosine-5'-diphosphate · ligand · chains A
6IC · 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol · 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	171	0.70	0.88	24	6IC
2	118	0.45	0.78	26	GDP, MG

Compared structures

7RPZ · KRAS G12D in complex with MRTX-1133 · 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
Elsewhere: RCSB PDB 7RPZ · PDBe 7RPZ

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