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T. brucei fpps in complex with 2-(2,5-DICHLOROBENZO[B]THIOPHEN-3-yl) acetic acid

Analyse T. brucei fpps in complex with 2-(2,5-DICHLOROBENZO[B]THIOPHEN-3-yl) acetic acid in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6R38
Type: protein
Length: 331 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Farnesyl pyrophosphate synthase
UniProt: Q86C09
Ligands: JQE
Pockets: 2 · best druggability 0.67

Structure

x-ray diffraction · 1 distinct chain · 79% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Farnesyl pyrophosphate synthase	protein	331	79% helix, 0% strand	Q86C09

Ligands and binding sites

JQE · 2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid · ligand · chains A
DMS · Dimethyl sulfoxide · additive · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	571	0.67	0.77	52	JQE, DMS
2	59	0.33	0.76	11	empty

Compared structures

6R38 · T. brucei FPPS in complex with 2-(2,5-dichlorobenzo[b]thiophen-3-yl)acetic acid · 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 Q86C09
Elsewhere: RCSB PDB 6R38 · PDBe 6R38 · UniProt Q86C09

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