MolNFT v1 · #100062 · protein

Crystal structure of leubat (DELTA6 mutant) in complex with desvenlafaxine

4MMC · Transporter: “Crystal structure of leubat (DELTA6 mutant) in complex with desvenlafaxine”. X-ray diffraction, 2 ligands (29J, NA), 5 pockets (best druggability 0.79). MolNFT v1 #100062 on GenesisL1: 3D structure, binding sites and…

PDB: 4MMC
Type: protein
Length: 504 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Transporter
UniProt: O67854
Ligands: 29J, NA
Pockets: 5 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 80% helix, 1% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Transporter	protein	504	80% helix, 1% strand	O67854

Ligands and binding sites

29J · 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol · ligand · 2 copies · chains A
NA · Sodium ion · metal · 2 copies · chains A
BOG · octyl beta-D-glucopyranoside · additive · 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	824	0.79	0.82	69	29J
2	91	0.54	0.85	18	empty
3	82	0.44	0.79	15	empty
4	102	0.37	0.74	14	empty
5	66	0.33	0.75	13	empty

Compared structures

4MMC · Crystal structure of LeuBAT (delta6 mutant) in complex with desvenlafaxine · 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 4MMC · PDBe 4MMC · UniProt O67854

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