MolNFT v1 · #131263 · 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-[5-(1,2-oxazol-3-YL)THIOPHEN-2- YL]SULFONYLUREA

5Q02: “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 (95J), 17 pockets (best druggability 0.83). MolNFT v1 #131263 on GenesisL1: 3D structure…

PDB: 5Q02
Type: protein
Length: 1,271 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
UniProt: Q2TU34
Ligands: 95J
Pockets: 17 · best druggability 0.83

Structure

x-ray diffraction · 3 distinct chains · 39% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Fructose-1,6-bisphosphatase 1 (EC 3.1.3.11)	protein	319	39% helix, 24% strand	Q2TU34
B, D	Fructose-1,6-bisphosphatase 1 (EC 3.1.3.11)	protein	317	39% helix, 25% strand	Q2TU34
C	Fructose-1,6-bisphosphatase 1 (EC 3.1.3.11)	protein	318	39% helix, 25% strand	Q2TU34

Ligands and binding sites

95J · N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide · ligand · 4 copies · chains A, C, B, D

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

Pockets

17 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1085	0.83	0.84	117	empty
2	549	0.69	0.78	91	empty
3	373	0.66	0.80	43	95J
4	330	0.63	0.79	44	95J
5	242	0.57	0.78	52	empty

Interfaces

6 interfaces between chains.

C–D · 2362 Å² buried · 31 hydrogen bonds · protein-protein
A–B · 2358 Å² buried · 31 hydrogen bonds · protein-protein
B–D · 1301 Å² buried · 28 hydrogen bonds · protein-protein
A–C · 1290 Å² buried · 25 hydrogen bonds · protein-protein
B–C · 454 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

5Q02 · Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase… · the same entry in another collection · chain B against B, 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 5Q02 · PDBe 5Q02 · UniProt Q2TU34

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