MolNFT v1 · #74884 · protein

Smet-triclosan complex

3P9T · Repressor: “Smet-triclosan complex”. X-ray diffraction, 2 ligands (TCL, SO4), 5 pockets (best druggability 0.81). MolNFT v1 #74884 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3P9T
Type: protein
Length: 422 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Repressor
UniProt: Q8KLP4
Ligands: TCL, SO4
Pockets: 5 · best druggability 0.81

Structure

x-ray diffraction · 2 distinct chains · 70% helix, 1% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Repressor	protein	213	69% helix, 1% strand	Q8KLP4
B	Repressor	protein	209	71% helix, 1% strand	Q8KLP4

Ligands and binding sites

TCL · Triclosan · ligand · 2 copies · chains A
SO4 · Sulfate ion · ion · 2 copies · chains A, B

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

Pockets

5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	402	0.81	0.89	41	TCL
2	502	0.76	0.84	70	empty
3	204	0.56	0.79	36	empty
4	92	0.45	0.80	19	empty
5	50	0.23	0.71	10	empty

Interfaces

1 interface between chains.

A–B · 1777 Å² buried · 16 hydrogen bonds · protein-protein

Compared structures

3P9T · SmeT-Triclosan complex · 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 Q8KLP4
Elsewhere: RCSB PDB 3P9T · PDBe 3P9T · UniProt Q8KLP4

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.