MolNFT v1 · #83759 · protein

The tuberculosis drug SQ109 inhibits trypanosoma cruzi cell proliferation and acts synergistically with posaconazole

3WSB · Farnesyltransferase, putative: “The tuberculosis drug SQ109 inhibits trypanosoma cruzi cell proliferation and acts synergistically with…”. X-ray diffraction, 2 ligands (FPS, RWZ), 8 pockets (best druggability 0.82). MolNFT v1 #83759…

PDB: 3WSB
Type: protein
Length: 1,364 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Farnesyltransferase, putative
EC: 2.5.1.21
UniProt: Q4CWB4
Ligands: FPS, RWZ
Pockets: 8 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 75% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Farnesyltransferase, putative (EC 2.5.1.21)	protein	341	75% helix, 0% strand	Q4CWB4

Ligands and binding sites

FPS · S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] trihydrogen thiodiphosphate · ligand · 4 copies · chains A, B, C, D
RWZ · N-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R, 7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine · ligand · 4 copies · chains A, B, C, D

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

Pockets

8 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1168	0.82	0.83	81	FPS, RWZ
2	1114	0.80	0.81	76	FPS, RWZ
3	1026	0.79	0.81	80	FPS, RWZ
4	968	0.78	0.80	60	FPS, RWZ
5	833	0.71	0.77	73	empty

Interfaces

5 interfaces between chains.

A–C · 393 Å² buried · 3 hydrogen bonds · protein-protein
B–C · 304 Å² buried · 2 hydrogen bonds · protein-protein
C–D · 262 Å² buried · 1 hydrogen bond · protein-protein
A–B · 202 Å² buried · 6 hydrogen bonds · protein-protein
B–D · 19 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

3WSB · The Tuberculosis Drug SQ109 Inhibits Trypanosoma cruzi Cell Proliferation and acts… · 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 Q4CWB4
Elsewhere: RCSB PDB 3WSB · PDBe 3WSB · UniProt Q4CWB4

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