MolNFT v1 · #68789 · protein
Crystal structure at 2.2 ångström of hsl-homolog ESTE7 from a metagenome library
3K6K · ESTERASE/LIPASE: “Crystal structure at 2.2 ångström of hsl-homolog ESTE7 from a metagenome library”. X-ray diffraction, 1 ligand (SO4), 11 pockets (best druggability 0.75). MolNFT v1 #68789 on GenesisL1: 3D structure, binding sites…
- PDB
- 3K6K
- Type
- protein
- Length
- 1,177 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ESTERASE/LIPASE
- EC
- 3.1.1.-
- UniProt
- Q0GMU1
- Ligands
- SO4
- Pockets
- 11 · best druggability 0.75
Structure
x-ray diffraction · 3 distinct chains · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | ESTERASE/LIPASE (EC 3.1.1.-) | protein | 297 | 44% helix, 16% strand | Q0GMU1 |
| C | ESTERASE/LIPASE (EC 3.1.1.-) | protein | 290 | 43% helix, 17% strand | Q0GMU1 |
| D | ESTERASE/LIPASE (EC 3.1.1.-) | protein | 293 | 42% helix, 18% strand | Q0GMU1 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 9 copies · chains A, B, C, D
- BME · Beta-mercaptoethanol · additive · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 581 | 0.75 | 0.82 | 48 | empty |
| 2 | 627 | 0.75 | 0.81 | 53 | empty |
| 3 | 573 | 0.74 | 0.81 | 46 | BME |
| 4 | 429 | 0.70 | 0.81 | 40 | empty |
| 5 | 239 | 0.58 | 0.79 | 22 | empty |
Interfaces
3 interfaces between chains.
- A–B · 954 Ų buried · 15 hydrogen bonds · protein-protein
- C–D · 944 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 313 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 3K6K · Crystal structure at 2.2 angstrom of HSL-homolog EstE7 from a metagenome library · 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 Q0GMU1
- Elsewhere: RCSB PDB 3K6K · PDBe 3K6K · UniProt Q0GMU1
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