MolNFT v1 · #93842 · protein
Crystal structure of a putative glycoside hydrolase (BT3745) from bacteroides thetaiotaomicron vpi-5482 at 2.10 a resolution
4HET · Hypothetical glycoside hydrolase: “Crystal structure of a putative glycoside hydrolase (BT3745) from bacteroides thetaiotaomicron vpi-5482 at…”. X-ray diffraction, 7 pockets (best druggability 0.81). MolNFT v1 #93842 on GenesisL1…
- PDB
- 4HET
- Type
- protein
- Length
- 688 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hypothetical glycoside hydrolase
- UniProt
- Q8A1C1
- Pockets
- 7 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 10% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hypothetical glycoside hydrolase | protein | 348 | 10% helix, 43% strand | Q8A1C1 |
| B | Hypothetical glycoside hydrolase | protein | 340 | 10% helix, 44% strand | Q8A1C1 |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 243 | 0.81 | 0.93 | 42 | empty |
| 2 | 245 | 0.81 | 0.93 | 41 | empty |
| 3 | 626 | 0.74 | 0.81 | 61 | empty |
| 4 | 352 | 0.59 | 0.76 | 42 | empty |
| 5 | 305 | 0.57 | 0.76 | 43 | empty |
Interfaces
1 interface between chains.
- A–B · 910 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 modified (engineered).
Compared structures
- 4HET · Crystal structure of a putative glycoside hydrolase (BT3745) from Bacteroides… · 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 Q8A1C1
- Elsewhere: RCSB PDB 4HET · PDBe 4HET · UniProt Q8A1C1
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