MolNFT v1 · #100244 · protein
Crystal structure of a susd homolog (BT1281) from bacteroides thetaiotaomicron vpi-5482 at 1.90 a resolution
4MRU: “Crystal structure of a susd homolog (BT1281) from bacteroides thetaiotaomicron vpi-5482 at 1.90 a resolution”. X-ray diffraction, 1 ligand (MG), 5 pockets (best druggability 0.72). MolNFT v1 #100244 on GenesisL1: 3D structure…
- PDB
- 4MRU
- Type
- protein
- Length
- 950 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Susd homolog
- UniProt
- Q8A893
- Ligands
- MG
- Pockets
- 5 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 6% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Susd homolog | protein | 476 | 50% helix, 6% strand | Q8A893 |
| B | Susd homolog | protein | 474 | 50% helix, 6% strand | Q8A893 |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 17 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 515 | 0.72 | 0.81 | 89 | EDO |
| 2 | 170 | 0.64 | 0.85 | 27 | empty |
| 3 | 174 | 0.63 | 0.84 | 29 | empty |
| 4 | 172 | 0.43 | 0.74 | 33 | empty |
| 5 | 152 | 0.42 | 0.74 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 558 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 36 modified (engineered).
Compared structures
- 4MRU · Crystal structure of a susD homolog (BT1281) from Bacteroides thetaiotaomicron VPI-5482… · 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 Q8A893
- Elsewhere: RCSB PDB 4MRU · PDBe 4MRU · UniProt Q8A893
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