MolNFT v1 · #61131 · protein
The structure of a putative arylesterase from agrobacterium tumefaciens str. C58
3DCI: “The structure of a putative arylesterase from agrobacterium tumefaciens str. C58”. X-ray diffraction, 2 ligands (ZN, CL), 5 pockets (best druggability 0.79). MolNFT v1 #61131 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3DCI
- Type
- protein
- Length
- 624 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Arylesterase
- UniProt
- A9CF87
- Ligands
- ZN, CL
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Arylesterase | protein | 208 | 42% helix, 16% strand | A9CF87 |
Ligands and binding sites
- ZN · Zinc ion · metal · chains A
- CL · Chloride ion · ion · 22 copies · chains A, C, B
- ACY · Acetic acid · additive · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 151 | 0.79 | 0.96 | 21 | CL |
| 2 | 401 | 0.59 | 0.75 | 44 | CL, ACY |
| 3 | 392 | 0.59 | 0.75 | 40 | CL |
| 4 | 319 | 0.56 | 0.76 | 39 | CL, ACY |
| 5 | 144 | 0.39 | 0.73 | 25 | empty |
Interfaces
3 interfaces between chains.
- A–C · 453 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 444 Ų buried · 3 hydrogen bonds · protein-protein
- A–B · 424 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 15 modified (engineered).
Compared structures
- 3DCI · The Structure of a putative arylesterase from Agrobacterium tumefaciens str. C58 · 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 A9CF87
- Elsewhere: RCSB PDB 3DCI · PDBe 3DCI · UniProt A9CF87
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