MolNFT v1 · #164629 · protein

Coxsackie B3 2C protein in complex with S-fluoxetine

6T3W: “Coxsackie B3 2C protein in complex with S-fluoxetine”. X-ray diffraction, 4 ligands (SFX, NA, ZN), 1 pocket (best druggability 0.61). MolNFT v1 #164629 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6T3W
Type: protein
Length: 208 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 2C protein
EC: 3.4.22.29, 3.6.1.15, 3.4.22.28, 2.7.7.48
UniProt: Q9E7C2
Ligands: SFX, NA, ZN, SO4
Pockets: 1 · best druggability 0.61

Structure

x-ray diffraction · 1 distinct chain · 35% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	2C protein (EC 3.4.22.29, 3.6.1.15, 3.4.22.28, 2.7.7.48)	protein	208	35% helix, 19% strand	Q9E7C2

Ligands and binding sites

SFX · (3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl) phenoxy]propan-1-amine · ligand · chains A
NA · Sodium ion · metal · 2 copies · chains A
ZN · Zinc ion · metal · chains A
SO4 · Sulfate ion · ion · 4 copies · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	113	0.61	0.86	18	SFX

Compared structures

6T3W · Coxsackie B3 2C protein in complex with S-Fluoxetine · 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 Q9E7C2
Elsewhere: RCSB PDB 6T3W · PDBe 6T3W · UniProt Q9E7C2

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