MolNFT v2 · #204383 · protein

Chalcone synthase from Hordeum vulgare complexed with CoA

8B32 · Chalcone synthase 2: “Chalcone synthase from Hordeum vulgare complexed with CoA”. X-ray diffraction at 1.7, 1 ligand (COA), 5 pockets (best druggability 0.79). MolNFT v2 #204383 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 8B32
Type: protein
Length: 764 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 1.7
Source: Hordeum vulgare
Molecule: Chalcone synthase 2
EC: 2.3.1.74
UniProt: Q96562
Ligands: COA
Pockets: 5 · best druggability 0.79

Structure

x-ray diffraction · resolution 1.7 · 1 distinct chain · 41% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Chalcone synthase 2 (EC 2.3.1.74)	protein	382	41% helix, 24% strand	Q96562

Ligands and binding sites

COA · Coenzyme A · ligand · 2 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	426	0.79	0.87	58	COA
2	440	0.79	0.87	58	COA
3	183	0.48	0.76	34	empty
4	119	0.41	0.76	25	empty
5	62	0.37	0.78	18	empty

Interfaces

1 interface between chains.

A–B · 2543 Å² buried · 64 hydrogen bonds · protein-protein

Compared structures

Q96562 · AlphaFold monomer V2.0 prediction for chalcone synthase 2 (Q96562) · a predicted model of the same protein · chain B 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 Q96562
Elsewhere: RCSB PDB 8B32 · PDBe 8B32 · UniProt Q96562

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