MolNFT v1 · #184246 · protein

ABCG2 topotecan turnover-2 state

7OJI · Broad substrate specificity ATP-binding cassette…: “ABCG2 topotecan turnover-2 state”. Electron microscopy, 4 ligands (CLR, PLC, ATP), 15 pockets (best druggability 0.84). MolNFT v1 #184246 on GenesisL1: 3D structure, binding sites…

PDB: 7OJI
Type: protein
Length: 1,144 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, PLC, ATP, TTC
Pockets: 15 · best druggability 0.84

Structure

electron microscopy · 1 distinct chain · 56% helix, 11% 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	572	56% helix, 11% strand	Q9UNQ0

Ligands and binding sites

CLR · Cholesterol · ligand · 4 copies · chains A, B
PLC · Diundecyl phosphatidyl choline · ligand · 2 copies · chains A, B
ATP · Adenosine-5'-triphosphate · ligand · 2 copies · chains A, B
TTC · (S)-10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]inolizino[1,2-B]-quinoline-3, 14(4H,12H)-dione · ligand · chains A, B

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

Pockets

15 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	1043	0.84	0.84	103	TTC
2	575	0.80	0.86	47	empty
3	924	0.76	0.79	109	ATP
4	82	0.73	0.96	25	empty
5	76	0.70	0.95	23	empty

Interfaces

1 interface between chains.

A–B · 2845 Å² buried · 18 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

7OJI · ABCG2 topotecan turnover-2 state · 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 0.95

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 7OJI · PDBe 7OJI · UniProt Q9UNQ0

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