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Crystal structure of leubat (DELTA13 mutant) in complex with (S)- duloxetine

Analyse Crystal structure of leubat (DELTA13 mutant) in complex with (S)- duloxetine in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4MM6
Type: protein
Length: 504 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Transporter
UniProt: O67854
Ligands: 29E, NA
Pockets: 5 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 79% helix, 2% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Transporter	protein	504	79% helix, 2% strand	O67854

Ligands and binding sites

29E · (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl) propan-1-amine · ligand · chains A
NA · Sodium ion · metal · 2 copies · chains A

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

Pockets

5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	853	0.78	0.81	67	29E
2	78	0.51	0.84	18	empty
3	75	0.43	0.79	13	empty
4	63	0.33	0.76	12	empty
5	70	0.33	0.74	13	empty

Compared structures

4MM6 · Crystal structure of LeuBAT (delta13 mutant) in complex with (S)-duloxetine · the same entry in another collection · chain A against A, TM-score 1.00

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 O67854
Elsewhere: RCSB PDB 4MM6 · PDBe 4MM6 · UniProt O67854

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