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KRASG12C GDP form in complex with CPD3

Analyse KRASG12C GDP form in complex with CPD3 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 7A1W
Type: protein
Length: 166 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: QWK, GDP, MG, PO4
Pockets: 3 · best druggability 0.50

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Isoform 2B of GTPase KRAS (EC 3.6.5.2)	protein	166	37% helix, 25% strand	—

Ligands and binding sites

QWK · ~{N}-[6-(phenylmethyl)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-2-yl]propanamide · ligand · 2 copies · chains A
GDP · Guanosine-5'-diphosphate · ligand · chains A
MG · Magnesium ion · metal · chains A
PO4 · Phosphate ion · ion · 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	129	0.50	0.80	26	GDP, MG
2	51	0.35	0.79	20	PO4
3	58	0.32	0.76	13	empty

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

7A1W · KRASG12C GDP form in complex with Cpd3 · 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 7A1W · PDBe 7A1W

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