MolNFT v1 · #26361 · protein

Crystal structure of isopullulanase from aspergillus niger atcc 9642

1WMR: “Crystal structure of isopullulanase from aspergillus niger atcc 9642”. X-ray diffraction, 1 ligand (NAG), 8 pockets (best druggability 0.78). MolNFT v1 #26361 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1WMR
Type: protein
Length: 1,098 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Isopullulanase
EC: 3.2.1.57
UniProt: O00105
Ligands: NAG
Pockets: 8 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 5% helix, 45% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Isopullulanase (EC 3.2.1.57)	protein	549	5% helix, 45% strand	O00105

Ligands and binding sites

NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 20 copies · chains A, B

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

Pockets

8 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	953	0.78	0.80	74	NAG
2	303	0.53	0.75	44	empty
3	276	0.52	0.75	40	empty
4	84	0.47	0.82	16	empty
5	84	0.46	0.81	15	empty

Interfaces

1 interface between chains.

A–B · 466 Å² buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 20 glycan (N-glycosylation).

Compared structures

1WMR · Crystal Structure of Isopullulanase from Aspergillus niger ATCC 9642 · the same entry in another collection · chain A against A, TM-score 1.00
O00105 · AlphaFold monomer V2.0 prediction for isopullulanase (O00105) · 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 O00105
Elsewhere: RCSB PDB 1WMR · PDBe 1WMR · UniProt O00105

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