MolNFT v1 · #49020 · protein

Crystal structure analysis of leut complexed with L-leucine, sodium and desipramine

2QB4 · Transporter: “Crystal structure analysis of leut complexed with L-leucine, sodium and desipramine”. X-ray diffraction, 3 ligands (DSM, LEU, NA), 4 pockets (best druggability 0.72). MolNFT v1 #49020 on GenesisL1: 3D structure…

PDB: 2QB4
Type: protein
Length: 510 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Transporter
UniProt: O67854
Ligands: DSM, LEU, NA
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	510	77% helix, 1% strand	O67854

Ligands and binding sites

DSM · 3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine · ligand · 2 copies · chains A
LEU · Leucine · ligand · chains A
NA · Sodium ion · metal · 2 copies · chains A
BOG · octyl beta-D-glucopyranoside · additive · 5 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	668	0.72	0.79	58	DSM
2	112	0.55	0.83	18	empty
3	72	0.41	0.79	13	empty
4	101	0.37	0.74	12	empty

Compared structures

2QB4 · Crystal Structure Analysis of LeuT complexed with L-leucine, sodium and desipramine · 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 2QB4 · PDBe 2QB4 · UniProt O67854

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