MolNFT v1 · #148711 · protein

Structure of inhibitor-bound ABCG2

6FEQ · ATP-binding cassette sub-family G member 2: “Structure of inhibitor-bound ABCG2”. Electron microscopy, 2 ligands (D6T, NAG), 20 pockets (best druggability 0.86). MolNFT v1 #148711 on GenesisL1: 3D structure, binding sites and…

PDB: 6FEQ
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: D6T, NAG
Pockets: 20 · best druggability 0.86

Structure

electron microscopy · 3 distinct chains · 39% helix, 18% 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, 47% strand	—

Ligands and binding sites

D6T · ~{N}-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy) ethoxy]ethoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethyl]phenyl]-1,2,3-triazol-4-yl]-2-propanoyl-phenyl]quinoline-2-carboxamide · ligand · chains A, B
NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 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, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1058	0.86	0.87	126	empty
2	1039	0.78	0.79	82	D6T
3	448	0.70	0.81	53	empty
4	404	0.70	0.82	38	empty
5	391	0.69	0.82	34	empty

Interfaces

11 interfaces between chains.

A–B · 2319 Å² buried · 18 hydrogen bonds · protein-protein
E–F · 800 Å² buried · 8 hydrogen bonds · protein-protein
C–D · 799 Å² buried · 7 hydrogen bonds · protein-protein
B–C · 478 Å² buried · 9 hydrogen bonds · protein-protein
A–E · 463 Å² buried · 7 hydrogen bonds · protein-protein

Modifications

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

Compared structures

6FEQ · 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 B 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 6FEQ · PDBe 6FEQ · UniProt Q9UNQ0

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