MolNFT v1 · #154121 · protein

Catalytic domain of GH87 alpha-1,3-glucanase D1069A in complex with nigerose

6K0S: “Catalytic domain of GH87 alpha-1,3-glucanase D1069A in complex with nigerose”. X-ray diffraction, 4 ligands (GLC, BGC, CA), 4 pockets (best druggability 0.61). MolNFT v1 #154121 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 6K0S
Type: protein
Length: 559 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Alpha-1,3-glucanase
UniProt: A0A068PS59
Ligands: GLC, BGC, CA, SO4
Pockets: 4 · best druggability 0.61

Structure

x-ray diffraction · 1 distinct chain · 3% helix, 47% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Alpha-1,3-glucanase	protein	559	3% helix, 47% strand	A0A068PS59

Ligands and binding sites

GLC · alpha-D-glucopyranose · sugar · 5 copies · chains A
BGC · beta-D-glucopyranose · sugar · chains A
CA · Calcium ion · metal · chains A
SO4 · Sulfate ion · ion · 5 copies · chains A
ACY · Acetic acid · additive · 2 copies · chains A

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

Pockets

4 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	316	0.61	0.78	42	GLC, ACY
2	205	0.51	0.76	21	BGC, GLC
3	139	0.41	0.74	21	empty
4	74	0.33	0.75	20	empty

Compared structures

6K0S · Catalytic domain of GH87 alpha-1,3-glucanase D1069A in complex with nigerose · 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 A0A068PS59
Elsewhere: RCSB PDB 6K0S · PDBe 6K0S · UniProt A0A068PS59

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