MolNFT v1 · #18127 · protein

Bacillus circulans strain 251 mutant A230V

1PEZ · Cyclomaltodextrin glucanotransferase: “Bacillus circulans strain 251 mutant A230V”. X-ray diffraction, 3 ligands (GLC, BGC, CA), 5 pockets (best druggability 0.77). MolNFT v1 #18127 on GenesisL1: 3D structure, binding sites and…

PDB: 1PEZ
Type: protein
Length: 686 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cyclomaltodextrin glucanotransferase
EC: 2.4.1.19
UniProt: P43379
Ligands: GLC, BGC, CA
Pockets: 5 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 23% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cyclomaltodextrin glucanotransferase (EC 2.4.1.19)	protein	686	23% helix, 30% strand	P43379

Ligands and binding sites

GLC · alpha-D-glucopyranose · sugar · 8 copies · chains A
BGC · beta-D-glucopyranose · sugar · chains A
CA · Calcium ion · metal · 3 copies · chains A
ACY · Acetic acid · additive · 8 copies · chains A
MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains A
EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains A

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

Pockets

5 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	412	0.77	0.86	63	ACY
2	384	0.63	0.78	38	BGC, GLC
3	111	0.38	0.75	21	CA, ACY
4	76	0.33	0.75	17	MPD
5	53	0.24	0.72	18	empty

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

1PEZ · Bacillus circulans strain 251 mutant A230V · the same entry in another collection · chain A against A, TM-score 1.00
P43379 · AlphaFold monomer V2.0 prediction for cyclomaltodextrin glucanotransferase (P43379) · a predicted model of the same protein · 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 P43379
Elsewhere: RCSB PDB 1PEZ · PDBe 1PEZ · UniProt P43379

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