MolNFT v1 · #9886 · protein

Crystal structure of the cellulase CEL9M of C. cellulolyticium in complex with cellobiose

1IA7: “Crystal structure of the cellulase CEL9M of C. cellulolyticium in complex with cellobiose”. X-ray diffraction, 5 ligands (BGC, CA, ZN), 3 pockets (best druggability 0.50). MolNFT v1 #9886 on GenesisL1: 3D structure, binding sites…

PDB: 1IA7
Type: protein
Length: 431 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cellulase CEL9M
EC: 3.2.1.4
Ligands: BGC, CA, ZN, NI, SO4
Pockets: 3 · best druggability 0.50

Structure

x-ray diffraction · 1 distinct chain · 50% helix, 6% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cellulase CEL9M (EC 3.2.1.4)	protein	431	50% helix, 6% strand	—

Ligands and binding sites

BGC · beta-D-glucopyranose · sugar · 2 copies · chains A
CA · Calcium ion · metal · chains A
ZN · Zinc ion · metal · chains A
NI · Nickel (II) ion · metal · chains A
SO4 · Sulfate ion · ion · chains A
EDO · 1,2-ethanediol · additive · 3 copies · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	213	0.50	0.76	26	BGC, SO4, EDO
2	97	0.33	0.73	18	empty
3	59	0.32	0.77	11	empty

Compared structures

1IA7 · Crystal structure of the cellulase CEL9M of C. cellulolyticium 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
Elsewhere: RCSB PDB 1IA7 · PDBe 1IA7

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