MolNFT v1 · #131262 · 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-[4-(4,5-dichloro-2-methylpyrazol-3- YL)OXYPHENYL]SULFONYLUREA

5Q01: “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 (95G), 20 pockets (best druggability 0.85). MolNFT v1 #131262 on GenesisL1: 3D structure…

PDB: 5Q01
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: 95G
Pockets: 20 · best druggability 0.85

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	38% helix, 24% 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

95G · N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-[(3,4-dichloro-1-methyl-1H-pyrazol-5-yl)oxy]benzene-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, 16 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	845	0.85	0.87	94	empty
2	1120	0.83	0.84	115	empty
3	421	0.73	0.83	52	95G
4	487	0.71	0.81	53	95G
5	421	0.70	0.81	52	95G

Interfaces

13 interfaces between chains.

A–B · 2384 Å² buried · 34 hydrogen bonds · protein-protein
C–D · 2372 Å² buried · 28 hydrogen bonds · protein-protein
E–F · 2362 Å² buried · 33 hydrogen bonds · protein-protein
G–H · 2355 Å² buried · 29 hydrogen bonds · protein-protein
B–D · 1247 Å² buried · 25 hydrogen bonds · protein-protein

Compared structures

5Q01 · 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 5Q01 · PDBe 5Q01 · UniProt Q2TU34

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