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Crystal structure of chalcone isomerase engineered from ancestral inference (EPR4)

Analyse Crystal structure of chalcone isomerase engineered from ancestral inference… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5WL8
Type: protein
Length: 828 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Engineered chalcone isomerase EPR4
Pockets: 7 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 28% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Engineered chalcone isomerase EPR4	protein	207	40% helix, 28% strand	—

Ligands and binding sites

FMT · Formic acid · additive · 4 copies · chains A, B, C, D

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

Pockets

7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	893	0.79	0.82	85	empty
2	323	0.58	0.77	51	empty
3	259	0.54	0.76	36	empty
4	150	0.51	0.79	33	empty
5	88	0.42	0.79	22	empty

Interfaces

6 interfaces between chains.

B–C · 833 Å² buried · 2 hydrogen bonds · protein-protein
A–D · 831 Å² buried · 3 hydrogen bonds · protein-protein
A–B · 413 Å² buried · 11 hydrogen bonds · protein-protein
B–D · 296 Å² buried · 0 hydrogen bonds · protein-protein
A–C · 241 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

5WL8 · Crystal structure of chalcone isomerase engineered from ancestral inference (epR4) · the same entry in another collection · chain A against A, TM-score 1.00

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Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Elsewhere: RCSB PDB 5WL8 · PDBe 5WL8

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