MolNFT v1 · #65361 · protein

X-ray structure of candida antarctica lipase a

3GUU: “X-ray structure of candida antarctica lipase a”. X-ray diffraction, 1 ligand (SO4), 7 pockets (best druggability 0.83). MolNFT v1 #65361 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3GUU
Type: protein
Length: 862 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Lipase a
EC: 3.1.1.3
Ligands: SO4
Pockets: 7 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Lipase a (EC 3.1.1.3)	protein	431	42% helix, 18% strand	—

Ligands and binding sites

SO4 · Sulfate ion · ion · chains B
1PE · Pentaethylene glycol · additive · 2 copies · chains A, B
GOL · Glycerol · additive · chains A

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

Pockets

7 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	170	0.83	0.97	38	1PE
2	165	0.82	0.97	34	1PE
3	178	0.44	0.74	29	empty
4	127	0.44	0.77	20	empty
5	62	0.42	0.81	21	empty

Interfaces

1 interface between chains.

A–B · 568 Å² buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

3GUU · X-ray structure of Candida Antarctica lipase A · the same entry in another collection · chain B against B, 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
Elsewhere: RCSB PDB 3GUU · PDBe 3GUU

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