MolNFT v1 · #49299 · protein

Crystal structure of an nss homolog with bound antidepressant

2QJU · Transporter: “Crystal structure of an nss homolog with bound antidepressant”. X-ray diffraction, 4 ligands (LEU, DSM, NA), 4 pockets (best druggability 0.72). MolNFT v1 #49299 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 2QJU
Type: protein
Length: 509 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Transporter
UniProt: O67854
Ligands: LEU, DSM, NA, CL
Pockets: 4 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 77% helix, 1% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Transporter	protein	509	77% helix, 1% strand	O67854

Ligands and binding sites

LEU · Leucine · ligand · chains A
DSM · 3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine · ligand · chains A
NA · Sodium ion · metal · 2 copies · chains A
CL · Chloride ion · ion · chains A
BOG · octyl beta-D-glucopyranoside · additive · 4 copies · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	639	0.72	0.79	55	DSM
2	64	0.44	0.82	14	empty
3	82	0.41	0.78	13	empty
4	101	0.38	0.74	14	empty

Compared structures

2QJU · Crystal Structure of an NSS Homolog with Bound Antidepressant · 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 2QJU · PDBe 2QJU · UniProt O67854

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