MolNFT v1 · #36865 · protein

Structure of human liver fbpase complexed with potent benzoxazole allosteric inhibitiors

2FIX · Fructose-1,6-bisphosphatase 1: “Structure of human liver fbpase complexed with potent benzoxazole allosteric inhibitiors”. X-ray diffraction, 1 ligand (870), 14 pockets (best druggability 0.83). MolNFT v1 #36865 on GenesisL1: 3D…

PDB: 2FIX
Type: protein
Length: 1,272 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Fructose-1,6-bisphosphatase 1
EC: 3.1.3.11
Ligands: 870
Pockets: 14 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 32% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, D, H, L	Fructose-1,6-bisphosphatase 1 (EC 3.1.3.11)	protein	318	32% helix, 21% strand	—

Ligands and binding sites

870 · N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzenesulfonamide · ligand · 4 copies · chains A, L, D, H

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

Pockets

14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1173	0.83	0.84	136	empty
2	386	0.67	0.80	47	870
3	424	0.66	0.79	46	870
4	265	0.56	0.77	46	empty
5	247	0.56	0.78	29	empty

Interfaces

6 interfaces between chains.

A–D · 2423 Å² buried · 31 hydrogen bonds · protein-protein
H–L · 2410 Å² buried · 25 hydrogen bonds · protein-protein
D–H · 1223 Å² buried · 20 hydrogen bonds · protein-protein
A–L · 1221 Å² buried · 11 hydrogen bonds · protein-protein
A–H · 436 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

2FIX · Structure of human liver FBPase complexed with potent benzoxazole allosteric inhibitiors · 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
Elsewhere: RCSB PDB 2FIX · PDBe 2FIX

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