MolNFT v1 · #147981 · protein

Structure of inhibitor-bound ABCG2

6ETI · ATP-binding cassette sub-family G member 2: “Structure of inhibitor-bound ABCG2”. Electron microscopy, 2 ligands (BWQ, NAG), 20 pockets (best druggability 0.87). MolNFT v1 #147981 on GenesisL1: 3D structure, binding sites and…

PDB: 6ETI
Type: protein
Length: 1,582 residues
Chains: 6
Method: electron microscopy
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: ATP-binding cassette sub-family G member 2; 5D3(FAB) light chain variable domain…
UniProt: Q9UNQ0
Ligands: BWQ, NAG
Pockets: 20 · best druggability 0.87

Structure

electron microscopy · 3 distinct chains · 39% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	ATP-binding cassette sub-family G member 2	protein	566	54% helix, 8% strand	Q9UNQ0
C, E	5D3(FAB) light chain variable domain	protein	107	3% helix, 41% strand	—
D, F	5D3(FAB) heavy chain variable domain	protein	118	0% helix, 49% strand	—

Ligands and binding sites

BWQ · ~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-cyclopentyloxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate · ligand · 2 copies · chains A, B
NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A, D, B, F

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

Pockets

20 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	970	0.87	0.88	99	empty
2	845	0.78	0.81	64	BWQ
3	469	0.72	0.82	53	empty
4	340	0.70	0.83	35	empty
5	350	0.70	0.83	35	empty

Interfaces

11 interfaces between chains.

A–B · 2259 Å² buried · 18 hydrogen bonds · protein-protein
C–D · 779 Å² buried · 6 hydrogen bonds · protein-protein
E–F · 778 Å² buried · 8 hydrogen bonds · protein-protein
B–C · 445 Å² buried · 4 hydrogen bonds · protein-protein
A–E · 443 Å² buried · 6 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 7 disulfide, 2 glycan (disulfide, N-glycosylation).

Compared structures

6ETI · Structure of inhibitor-bound ABCG2 · the same entry in another collection · chain F against F, 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 6ETI · PDBe 6ETI · UniProt Q9UNQ0

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