MolNFT v1 · #49123 · protein

Crystal structure analysis of leut complexed with L-alanine, sodium, and clomipramine

2QEI · Transporter: “Crystal structure analysis of leut complexed with L-alanine, sodium, and clomipramine”. X-ray diffraction, 3 ligands (CXX, ALA, NA), 4 pockets (best druggability 0.73). MolNFT v1 #49123 on GenesisL1: 3D structure…

PDB: 2QEI
Type: protein
Length: 511 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Transporter
UniProt: O67854
Ligands: CXX, ALA, NA
Pockets: 4 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 76% helix, 1% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Transporter	protein	511	76% helix, 1% strand	O67854

Ligands and binding sites

CXX · 3-(3-chloro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine · ligand · 2 copies · chains A
ALA · Alanine · 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	692	0.73	0.79	59	CXX
2	110	0.50	0.81	16	empty
3	70	0.41	0.79	11	empty
4	93	0.36	0.74	12	empty

Compared structures

2QEI · Crystal structure analysis of LeuT complexed with L-alanine, sodium, and clomipramine · 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 2QEI · PDBe 2QEI · UniProt O67854

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