MolNFT v1 · #103829 · protein
Trichoderma reesei cutinase in complex with a C11Y4 phosphonate inhibitor
4PSE · Carbohydrate esterase family 5: “Trichoderma reesei cutinase in complex with a C11Y4 phosphonate inhibitor”. X-ray diffraction, 1 ligand (C11), 3 pockets (best druggability 0.76). MolNFT v1 #103829 on GenesisL1: 3D structure…
- PDB
- 4PSE
- Type
- protein
- Length
- 439 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbohydrate esterase family 5
- UniProt
- G0RH85
- Ligands
- C11
- Pockets
- 3 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbohydrate esterase family 5 | protein | 220 | 48% helix, 14% strand | G0RH85 |
| B | Carbohydrate esterase family 5 | protein | 219 | 49% helix, 14% strand | G0RH85 |
Ligands and binding sites
- C11 · Undecyl-phosphinic acid butyl ester · ligand · 2 copies · chains A, B
- BOG · octyl beta-D-glucopyranoside · additive · 2 copies · chains A, B
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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 945 | 0.76 | 0.78 | 71 | C11, BOG |
| 2 | 64 | 0.34 | 0.77 | 15 | empty |
| 3 | 57 | 0.31 | 0.76 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 323 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 2 covalent (disulfide, covalent ligand).
Compared structures
- 4PSE · Trichoderma reesei cutinase in complex with a C11Y4 phosphonate inhibitor · 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 G0RH85
- Elsewhere: RCSB PDB 4PSE · PDBe 4PSE · UniProt G0RH85
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