MolNFT v1 · #48681 · protein
Structure of the inhibitor bound form of M. smegmatis aryl esterase
2Q0S: “Structure of the inhibitor bound form of M. smegmatis aryl esterase”. X-ray diffraction, 1 ligand (SO4), 11 pockets (best druggability 0.80). MolNFT v1 #48681 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2Q0S
- Type
- protein
- Length
- 1,720 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aryl esterase
- EC
- 3.1.1.2
- UniProt
- A0R5U7
- Ligands
- SO4
- Pockets
- 11 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H | Aryl esterase (EC 3.1.1.2) | protein | 215 | 42% helix, 17% strand | A0R5U7 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 938 | 0.80 | 0.82 | 86 | empty |
| 2 | 1136 | 0.78 | 0.80 | 78 | empty |
| 3 | 1149 | 0.77 | 0.79 | 78 | empty |
| 4 | 1140 | 0.77 | 0.79 | 82 | empty |
| 5 | 251 | 0.57 | 0.79 | 29 | empty |
Interfaces
12 interfaces between chains.
- C–F · 1434 Ų buried · 23 hydrogen bonds · protein-protein
- A–H · 1412 Ų buried · 23 hydrogen bonds · protein-protein
- D–E · 1399 Ų buried · 24 hydrogen bonds · protein-protein
- B–G · 1395 Ų buried · 23 hydrogen bonds · protein-protein
- A–C · 647 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 modified (nonstandard).
Compared structures
- 2Q0S · Structure of the Inhibitor bound form of M. Smegmatis Aryl Esterase · 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 A0R5U7
- Elsewhere: RCSB PDB 2Q0S · PDBe 2Q0S · UniProt A0R5U7
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