MolNFT v1 · #131261 · 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 2-[3-[(5-bromo-1,3-thiazol-2-YL)CARBAMOYLSULFAMOYL]-1-methylindol-7- YL]OXYACETAMIDE

5Q00: “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 (95D), 20 pockets (best druggability 0.85). MolNFT v1 #131261 on GenesisL1: 3D structure…

PDB: 5Q00
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: 95D
Pockets: 20 · best druggability 0.85

Structure

x-ray diffraction · 2 distinct chains · 38% 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, 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

95D · 2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-indol-7-yl)oxy]acetamide · 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, 15 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	606	0.85	0.90	68	empty
2	1075	0.84	0.85	99	empty
3	397	0.67	0.80	44	95D
4	286	0.66	0.82	41	empty
5	412	0.65	0.79	48	95D

Interfaces

14 interfaces between chains.

A–B · 2433 Å² buried · 32 hydrogen bonds · protein-protein
C–D · 2391 Å² buried · 31 hydrogen bonds · protein-protein
G–H · 2389 Å² buried · 30 hydrogen bonds · protein-protein
E–F · 2388 Å² buried · 24 hydrogen bonds · protein-protein
F–H · 1315 Å² buried · 25 hydrogen bonds · protein-protein

Compared structures

5Q00 · 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 5Q00 · PDBe 5Q00 · UniProt Q2TU34

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