MolNFT v1 · #16887 · protein
D405N mutant of the cellobiohydrolase CEL6A from humicola insolens in complex with methyl-cellobiosyl-4-deoxy-4-thio-beta-D-cellobioside
1OC5 · Cellobiohydrolase II: “D405N mutant of the cellobiohydrolase CEL6A from humicola insolens in complex with…”. X-ray diffraction, 4 ligands (MGL, SGC, BGC), 1 pocket (best druggability 0.76). MolNFT v1 #16887 on GenesisL1: 3D…
- PDB
- 1OC5
- Type
- protein
- Length
- 364 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cellobiohydrolase II
- EC
- 3.2.1.91
- Ligands
- MGL, SGC, BGC, NAG
- Pockets
- 1 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cellobiohydrolase II (EC 3.2.1.91) | protein | 364 | 38% helix, 13% strand | — |
Ligands and binding sites
- MGL · methyl beta-D-glucopyranoside · ligand · chains A
- SGC · 4-thio-beta-D-glucopyranose · ligand · chains A
- BGC · beta-D-glucopyranose · sugar · 2 copies · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
- GOL · Glycerol · additive · 6 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 519 | 0.76 | 0.84 | 57 | BGC, GOL |
Modifications
Observed in the structure: 2 disulfide, 1 glycan (disulfide, N-glycosylation).
Compared structures
- 1OC5 · D405N mutant of the CELLOBIOHYDROLASE CEL6A FROM HUMICOLA INSOLENS in complex with… · 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 1OC5 · PDBe 1OC5
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