MolNFT v1 · #120811 · protein
The structure of esterase EST22 mutant-S188A
5HC5 · Lipolytic enzyme: “The structure of esterase EST22 mutant-S188A”. X-ray diffraction, 14 pockets (best druggability 0.78). MolNFT v1 #120811 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5HC5
- Type
- protein
- Length
- 1,357 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lipolytic enzyme
- EC
- 3.1.1.-
- UniProt
- H6BDX1
- Pockets
- 14 · best druggability 0.78
Structure
x-ray diffraction · 3 distinct chains · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lipolytic enzyme (EC 3.1.1.-) | protein | 340 | 40% helix, 18% strand | H6BDX1 |
| B | Lipolytic enzyme (EC 3.1.1.-) | protein | 341 | 39% helix, 18% strand | H6BDX1 |
| C, D | Lipolytic enzyme (EC 3.1.1.-) | protein | 338 | 40% helix, 18% strand | H6BDX1 |
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 584 | 0.78 | 0.84 | 44 | empty |
| 2 | 535 | 0.78 | 0.84 | 61 | empty |
| 3 | 638 | 0.77 | 0.82 | 49 | empty |
| 4 | 608 | 0.75 | 0.82 | 47 | empty |
| 5 | 772 | 0.73 | 0.79 | 106 | empty |
Interfaces
5 interfaces between chains.
- C–D · 1173 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 1146 Ų buried · 15 hydrogen bonds · protein-protein
- B–C · 542 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 145 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 136 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5HC5 · The structure of esterase Est22 mutant-S188A · 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 H6BDX1
- Elsewhere: RCSB PDB 5HC5 · PDBe 5HC5 · UniProt H6BDX1
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