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Crystal structure of chalcone isomerase engineered from ancestral inference (ANCR2)

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: 5WL3
Type: protein
Length: 844 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Engineered chalcone isomerase ANCR2
Ligands: CL
Pockets: 9 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Engineered chalcone isomerase ANCR2	protein	211	39% helix, 30% strand	—

Ligands and binding sites

CL · Chloride ion · ion · 4 copies · chains A, B, C, D

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

Pockets

9 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	1114	0.77	0.79	105	empty
2	205	0.51	0.77	35	empty
3	161	0.48	0.77	31	empty
4	143	0.44	0.76	28	empty
5	118	0.42	0.77	19	empty

Interfaces

5 interfaces between chains.

B–C · 416 Å² buried · 4 hydrogen bonds · protein-protein
A–C · 311 Å² buried · 3 hydrogen bonds · protein-protein
C–D · 255 Å² buried · 2 hydrogen bonds · protein-protein
A–B · 166 Å² buried · 0 hydrogen bonds · protein-protein
B–D · 58 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

5WL3 · Crystal structure of chalcone isomerase engineered from ancestral inference (ancR2) · 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 5WL3 · PDBe 5WL3

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