MolNFT v1 · #72553 · protein

X-ray structure of ketohexokinase with a quinazoline

3NC2: “X-ray structure of ketohexokinase with a quinazoline”. X-ray diffraction, 2 ligands (QUZ, SO4), 5 pockets (best druggability 0.79). MolNFT v1 #72553 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3NC2
Type: protein
Length: 597 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Ketohexokinase
EC: 2.7.1.3
Ligands: QUZ, SO4
Pockets: 5 · best druggability 0.79

Structure

x-ray diffraction · 2 distinct chains · 36% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Ketohexokinase (EC 2.7.1.3)	protein	296	36% helix, 25% strand	—
B	Ketohexokinase (EC 2.7.1.3)	protein	301	35% helix, 25% strand	—

Ligands and binding sites

QUZ · quinazoline · ligand · 2 copies · chains A, B
SO4 · Sulfate ion · ion · 3 copies · chains A, B

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

Pockets

5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	663	0.79	0.84	68	QUZ, SO4
2	901	0.75	0.78	93	QUZ, SO4
3	129	0.42	0.75	22	empty
4	89	0.42	0.78	17	empty
5	60	0.37	0.78	16	empty

Interfaces

1 interface between chains.

A–B · 1677 Å² buried · 30 hydrogen bonds · protein-protein

Compared structures

3NC2 · X-ray structure of ketohexokinase with a quinazoline · 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 3NC2 · PDBe 3NC2

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