MolNFT v1 · #57929 · protein
Crystal structure of thermus thermophilus fadr in complex with E. COLI-derived dodecyl-CoA
3ANG · Transcriptional repressor, tetr family: “Crystal structure of thermus thermophilus fadr in complex with E. COLI-derived dodecyl-CoA”. X-ray diffraction, 1 ligand (DCC), 9 pockets (best druggability 0.80). MolNFT v1 #57929 on…
- PDB
- 3ANG
- Type
- protein
- Length
- 791 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional repressor, tetr family
- UniProt
- Q5SM42
- Ligands
- DCC
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 4 distinct chains · 74% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| C | Transcriptional repressor, tetr family | protein | 201 | 75% helix, 1% strand | Q5SM42 |
| A | Transcriptional repressor, tetr family | protein | 197 | 75% helix, 1% strand | Q5SM42 |
| D | Transcriptional repressor, tetr family | protein | 195 | 73% helix, 1% strand | Q5SM42 |
| B | Transcriptional repressor, tetr family | protein | 198 | 73% helix, 1% strand | Q5SM42 |
Ligands and binding sites
- DCC · Dodecyl-coa · ligand · 4 copies · chains C, D, A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 469 | 0.80 | 0.87 | 46 | DCC |
| 2 | 361 | 0.79 | 0.88 | 48 | DCC |
| 3 | 381 | 0.78 | 0.87 | 49 | DCC |
| 4 | 408 | 0.76 | 0.85 | 46 | DCC |
| 5 | 155 | 0.53 | 0.80 | 31 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2153 Ų buried · 39 hydrogen bonds · protein-protein
- C–D · 2128 Ų buried · 42 hydrogen bonds · protein-protein
- C–B · 550 Ų buried · 7 hydrogen bonds · protein-protein
- A–D · 508 Ų buried · 7 hydrogen bonds · protein-protein
- D–B · 386 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 modified (engineered).
Compared structures
- 3ANG · Crystal structure of Thermus thermophilus FadR in complex with E. coli-derived dodecyl-CoA · the same entry in another collection · chain C against C, 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 Q5SM42
- Elsewhere: RCSB PDB 3ANG · PDBe 3ANG · UniProt Q5SM42
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