MolNFT v1 · #189772 · protein
Complex structure of a leaf-branch compost cutinase variant in complex with MONO(2-hydroxyethyl) terephthalic acid
7VVE: “Complex structure of a leaf-branch compost cutinase variant in complex with MONO(2-hydroxyethyl) terephthalic…”. X-ray diffraction, 2 ligands (C9C, CA), 3 pockets (best druggability 0.52). MolNFT v1 #189772 on GenesisL1: 3D…
- PDB
- 7VVE
- Type
- protein
- Length
- 518 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Leaf-branch compost cutinase
- EC
- 3.1.1.74, 3.1.1.101
- UniProt
- G9BY57
- Ligands
- C9C, CA
- Pockets
- 3 · best druggability 0.52
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Leaf-branch compost cutinase (EC 3.1.1.74, 3.1.1.101) | protein | 258 | 33% helix, 23% strand | G9BY57 |
| B | Leaf-branch compost cutinase (EC 3.1.1.74, 3.1.1.101) | protein | 260 | 31% helix, 23% strand | G9BY57 |
Ligands and binding sites
- C9C · 4-(2-hydroxyethyloxycarbonyl)benzoic acid · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A
- PG0 · 2-(2-methoxyethoxy)ethanol · additive · 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 159 | 0.52 | 0.79 | 24 | empty |
| 2 | 107 | 0.37 | 0.74 | 22 | empty |
| 3 | 57 | 0.35 | 0.79 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 690 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 7VVE · Complex structure of a leaf-branch compost cutinase variant in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- G9BY57 · AlphaFold monomer V2.0 prediction for leaf-branch compost cutinase (G9BY57) · a predicted model of the same protein · 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 G9BY57
- Elsewhere: RCSB PDB 7VVE · PDBe 7VVE · UniProt G9BY57
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