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The haddock model of GDP KRAS in complex with promethazine using NMR chemical shift perturbations

Analyse The haddock model of GDP KRAS in complex with promethazine using NMR chemical… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 7MQU
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, ZM7, MG
Pockets: 2 · best druggability 0.42

Structure

solution nmr · 1 distinct chain · 37% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	GTPase KRAS (EC 3.6.5.2)	protein	169	37% helix, 25% strand	P01116

Ligands and binding sites

GDP · Guanosine-5'-diphosphate · ligand · chains A
ZM7 · (2R)-N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine · 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, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	121	0.42	0.76	27	GDP
2	66	0.38	0.79	21	empty

Compared structures

7MQU · The haddock model of GDP KRas in complex with promethazine using NMR 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 7MQU · PDBe 7MQU · UniProt P01116

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