MolNFT v1 · #131260 · protein

Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-(3,4-DICHLOROPHENYL)SULFONYLUREA

5PZZ: “Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed…”. X-ray diffraction, 1 ligand (94Y), 20 pockets (best druggability 0.84). MolNFT v1 #131260 on GenesisL1: 3D structure…

PDB: 5PZZ
Type: protein
Length: 2,540 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Fructose-1,6-bisphosphatase 1
EC: 3.1.3.11
UniProt: Q2TU34
Ligands: 94Y
Pockets: 20 · best druggability 0.84

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, E	Fructose-1,6-bisphosphatase 1 (EC 3.1.3.11)	protein	319	39% helix, 25% strand	Q2TU34
B, C, D, F, G, H	Fructose-1,6-bisphosphatase 1 (EC 3.1.3.11)	protein	317	39% helix, 25% strand	Q2TU34

Ligands and binding sites

94Y · N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,4-dichlorobenzene-1-sulfonamide · ligand · 8 copies · chains A, C, B, D, E, G, F, H

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1068	0.84	0.84	115	empty
2	1104	0.84	0.84	123	empty
3	586	0.72	0.80	60	empty
4	394	0.67	0.80	45	94Y
5	382	0.66	0.79	46	94Y

Interfaces

14 interfaces between chains.

A–B · 2395 Å² buried · 32 hydrogen bonds · protein-protein
G–H · 2366 Å² buried · 30 hydrogen bonds · protein-protein
E–F · 2354 Å² buried · 32 hydrogen bonds · protein-protein
C–D · 2353 Å² buried · 34 hydrogen bonds · protein-protein
F–H · 1310 Å² buried · 26 hydrogen bonds · protein-protein

Compared structures

5PZZ · Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase… · 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 Q2TU34
Elsewhere: RCSB PDB 5PZZ · PDBe 5PZZ · UniProt Q2TU34

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