MolNFT v1 · #175052 · protein

CBH1 (E217Q) in complex with cellohexaose and cellobiose

7CEL · 1,4-beta-D-glucan cellobiohydrolase I: “CBH1 (E217Q) in complex with cellohexaose and cellobiose”. X-ray diffraction, 3 ligands (BGC, NAG, CO), 1 pocket (best druggability 0.83). MolNFT v1 #175052 on GenesisL1: 3D structure, binding…

PDB: 7CEL
Type: protein
Length: 434 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 1,4-beta-D-glucan cellobiohydrolase I
EC: 3.2.1.91
UniProt: P00725
Ligands: BGC, NAG, CO
Pockets: 1 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 36% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	1,4-beta-D-glucan cellobiohydrolase I (EC 3.2.1.91)	protein	434	14% helix, 36% strand	P00725

Ligands and binding sites

BGC · beta-D-glucopyranose · sugar · 8 copies · chains A
NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
CO · Cobalt (II) ion · metal · 2 copies · 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	873	0.83	0.85	85	BGC

Modifications

Observed in the structure: 10 disulfide, 1 glycan, 1 modified (disulfide, N-glycosylation, cyclization).

Compared structures

7CEL · CBH1 (E217Q) in complex with cellohexaose and 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 P00725
Elsewhere: RCSB PDB 7CEL · PDBe 7CEL · UniProt P00725

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