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Crystal structure of CALS8 from micromonospora echinospora (P294S mutant)

Analyse Crystal structure of CALS8 from micromonospora echinospora (P294S mutant) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4XRR
Type: protein
Length: 902 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: CALS8
UniProt: Q8KNF6
Pockets: 5 · best druggability 0.80

Structure

x-ray diffraction · 2 distinct chains · 45% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	CALS8	protein	453	45% helix, 15% strand	Q8KNF6
B	CALS8	protein	449	45% helix, 15% strand	Q8KNF6

Ligands and binding sites

GOL · Glycerol · additive · 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, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	995	0.80	0.81	97	empty
2	907	0.75	0.79	88	empty
3	50	0.70	0.98	16	empty
4	82	0.42	0.79	18	empty
5	73	0.37	0.78	21	empty

Interfaces

1 interface between chains.

A–B · 2744 Å² buried · 35 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 12 modified (engineered).

Compared structures

4XRR · Crystal structure of cals8 from micromonospora echinospora (P294S mutant) · 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
Every structure of UniProt Q8KNF6
Elsewhere: RCSB PDB 4XRR · PDBe 4XRR · UniProt Q8KNF6

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