MolNFT v1 · #11790 · protein

Chalcone isomerase--T48A mutant

1JX1 · Chalcone--flavonone isomerase 1: “Chalcone isomerase--T48A mutant”. X-ray diffraction, 2 ligands (DFV, SO4), 10 pockets (best druggability 0.69). MolNFT v1 #11790 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1JX1
Type: protein
Length: 1,281 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Chalcone--flavonone isomerase 1
EC: 5.5.1.6
UniProt: P28012
Ligands: DFV, SO4
Pockets: 10 · best druggability 0.69

Structure

x-ray diffraction · 6 distinct chains · 37% helix, 27% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Chalcone--flavonone isomerase 1 (EC 5.5.1.6)	protein	218	37% helix, 28% strand	P28012
B	Chalcone--flavonone isomerase 1 (EC 5.5.1.6)	protein	217	37% helix, 29% strand	P28012
C	Chalcone--flavonone isomerase 1 (EC 5.5.1.6)	protein	212	38% helix, 31% strand	P28012
D	Chalcone--flavonone isomerase 1 (EC 5.5.1.6)	protein	215	37% helix, 25% strand	P28012
E	Chalcone--flavonone isomerase 1 (EC 5.5.1.6)	protein	213	36% helix, 26% strand	P28012
F	Chalcone--flavonone isomerase 1 (EC 5.5.1.6)	protein	206	39% helix, 25% strand	P28012

Ligands and binding sites

DFV · 7-hydroxy-2-(4-hydroxy-phenyl)-chroman-4-one · ligand · chains B, C
SO4 · Sulfate ion · ion · 3 copies · chains B, C

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

Pockets

10 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	225	0.69	0.86	36	empty
2	268	0.69	0.84	35	SO4, DFV
3	177	0.67	0.86	23	empty
4	210	0.67	0.85	26	empty
5	307	0.66	0.81	42	empty

Interfaces

4 interfaces between chains.

A–D · 678 Å² buried · 17 hydrogen bonds · protein-protein
B–C · 584 Å² buried · 11 hydrogen bonds · protein-protein
A–C · 334 Å² buried · 5 hydrogen bonds · protein-protein
E–F · 323 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

1JX1 · Chalcone Isomerase--T48A mutant · the same entry in another collection · chain F against F, TM-score 1.00
P28012 · AlphaFold monomer V2.0 prediction for chalcone--flavanone isomerase 1 (P28012) · a predicted model of the same protein · chain B against A, TM-score 0.97

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 P28012
Elsewhere: RCSB PDB 1JX1 · PDBe 1JX1 · UniProt P28012

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