MolNFT v1 · #111107 · protein
Crystal structure of a putative adhesin (BACEGG_01763) from bacteroides eggerthii dsm 20697 at 2.20 a resolution
4YGU: “Crystal structure of a putative adhesin (BACEGG_01763) from bacteroides eggerthii dsm 20697 at 2.20 a…”. X-ray diffraction, 2 pockets (best druggability 0.82). MolNFT v1 #111107 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4YGU
- Type
- protein
- Length
- 677 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative adhesin
- UniProt
- B7AH80
- Pockets
- 2 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 3% helix, 70% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative adhesin | protein | 166 | 3% helix, 70% strand | B7AH80 |
| B | Putative adhesin | protein | 167 | 3% helix, 70% strand | B7AH80 |
| C | Putative adhesin | protein | 169 | 3% helix, 71% strand | B7AH80 |
| D | Putative adhesin | protein | 175 | 3% helix, 69% strand | B7AH80 |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 16 copies · chains A, B, C, D
- PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains C, D
- PGE · Triethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1012 | 0.82 | 0.83 | 96 | empty |
| 2 | 65 | 0.39 | 0.79 | 20 | PEG |
Interfaces
5 interfaces between chains.
- B–D · 491 Ų buried · 4 hydrogen bonds · protein-protein
- A–B · 474 Ų buried · 14 hydrogen bonds · protein-protein
- B–C · 218 Ų buried · 3 hydrogen bonds · protein-protein
- C–D · 115 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 58 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (engineered).
Compared structures
- 4YGU · Crystal structure of a putative adhesin (BACEGG_01763) from Bacteroides eggerthii DSM… · 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 B7AH80
- Elsewhere: RCSB PDB 4YGU · PDBe 4YGU · UniProt B7AH80
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