MolNFT v1 · #167852 · protein

Structure of ABCG2 bound to imatinib

6VXH · Broad substrate specificity ATP-binding cassette…: “Structure of ABCG2 bound to imatinib”. Electron microscopy, 2 ligands (CLR, STI), 12 pockets (best druggability 0.83). MolNFT v1 #167852 on GenesisL1: 3D structure, binding sites…

PDB: 6VXH
Type: protein
Length: 1,130 residues
Chains: 2
Method: electron microscopy
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Broad substrate specificity ATP-binding cassette transporter ABCG2
EC: 7.6.2.2
UniProt: Q9UNQ0
Ligands: CLR, STI
Pockets: 12 · best druggability 0.83

Structure

electron microscopy · 1 distinct chain · 43% helix, 7% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Broad substrate specificity ATP-binding cassette transporter ABCG2 (EC 7.6.2.2)	protein	565	43% helix, 7% strand	Q9UNQ0

Ligands and binding sites

CLR · Cholesterol · ligand · 2 copies · chains A, B
STI · 4-(4-methyl-piperazin-1-ylmethyl)-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide · ligand · chains A, B

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

Pockets

12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	367	0.83	0.92	38	empty
2	910	0.78	0.80	65	STI
3	674	0.72	0.79	68	empty
4	455	0.65	0.78	37	empty
5	281	0.57	0.77	31	empty

Interfaces

1 interface between chains.

A–B · 2373 Å² buried · 25 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

6VXH · Structure of ABCG2 bound to imatinib · the same entry in another collection · chain A against A, TM-score 1.00
Q9UNQ0 · AlphaFold monomer V2.0 prediction for broad substrate specificity ATP-binding cassette… · a predicted model of the same protein · chain A against A, TM-score 0.89

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 Q9UNQ0
Elsewhere: RCSB PDB 6VXH · PDBe 6VXH · UniProt Q9UNQ0

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