MolNFT v1 · #65640 · protein

Structure of a. acidocaldarius cellulase cela in complex with cellobiose

3H2W: “Structure of a. acidocaldarius cellulase cela in complex with cellobiose”. X-ray diffraction, 5 ligands (BGC, GLC, CO), 1 pocket (best druggability 0.64). MolNFT v1 #65640 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 3H2W
Type: protein
Length: 528 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cellulase
EC: 3.2.1.4
UniProt: Q9AJS0
Ligands: BGC, GLC, CO, CA, ZN
Pockets: 1 · best druggability 0.64

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cellulase (EC 3.2.1.4)	protein	528	43% helix, 15% strand	Q9AJS0

Ligands and binding sites

BGC · beta-D-glucopyranose · sugar · 2 copies · chains A
GLC · alpha-D-glucopyranose · sugar · chains A
CO · Cobalt (II) ion · metal · 2 copies · chains A
CA · Calcium ion · metal · chains A
ZN · Zinc ion · metal · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	350	0.64	0.79	42	GLC, BGC

Compared structures

3H2W · Structure of A. acidocaldarius cellulase CelA in complex with cellobiose · 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 Q9AJS0
Elsewhere: RCSB PDB 3H2W · PDBe 3H2W · UniProt Q9AJS0

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