MolNFT v2 · #104421 · protein

P-glycoprotein cocrystallised with QZ-Val

4Q9J · Multidrug resistance protein 1A: “P-glycoprotein cocrystallised with QZ-Val”. X-ray diffraction at 3.6, 14 pockets (best druggability 0.81). MolNFT v2 #104421 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4Q9J
Type: protein
Length: 1,205 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 3.6
Source: Mus musculus; SYNTHETIC CONSTRUCT
Molecule: Multidrug resistance protein 1A; N-{[5-amino-1-(5-O-phosphono-beta-D-arabinofuranosyl)-1H…
EC: 3.6.3.44
UniProt: P21447
Pockets: 14 · best druggability 0.81

Structure

x-ray diffraction · resolution 3.6 · 2 distinct chains · 63% helix, 10% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Multidrug resistance protein 1A (EC 3.6.3.44)	protein	1187	63% helix, 10% strand	P21447
C, D, B	N-{[5-amino-1-(5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazol-4-YL]CARBONYL}-L-aspartic acid	protein	6	0% helix, 0% strand	—

Pockets

14 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	551	0.81	0.87	65	empty
2	507	0.77	0.84	59	empty
3	256	0.61	0.80	29	empty
4	227	0.60	0.81	25	empty
5	203	0.56	0.79	24	empty

Interfaces

4 interfaces between chains.

A–D · 447 Å² buried · 1 hydrogen bond · protein-protein
A–C · 420 Å² buried · 0 hydrogen bonds · protein-protein
A–B · 385 Å² buried · 1 hydrogen bond · protein-protein
C–D · 73 Å² buried · 1 hydrogen bond · protein-protein

Modifications

Observed in the structure: 9 modified (nonstandard).

Compared structures

4Q9J · P-glycoprotein cocrystallised with qz-val · the same entry in another collection · chain A against A, TM-score 1.00
P21447 · AlphaFold monomer V2.0 prediction for ATP-dependent translocase ABCB1 (P21447) · a predicted model of the same protein · chain A against A, TM-score 0.82

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 P21447
Elsewhere: RCSB PDB 4Q9J · PDBe 4Q9J · UniProt P21447

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