Research workbench
Crystal structure of nadr in complex with 4-hydroxyphenylacetate
Analyse Crystal structure of nadr in complex with 4-hydroxyphenylacetate in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5AIP
- Type
- protein
- Length
- 273 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional regulator, marr family
- UniProt
- Q7DD70
- Ligands
- 4HP
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 73% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcriptional regulator, marr family | protein | 141 | 68% helix, 7% strand | Q7DD70 |
| B | Transcriptional regulator, marr family | protein | 132 | 77% helix, 8% strand | Q7DD70 |
Ligands and binding sites
- 4HP · 4-hydroxyphenylacetate · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 75 | 0.63 | 0.91 | 18 | 4HP |
| 2 | 197 | 0.46 | 0.75 | 29 | empty |
| 3 | 108 | 0.36 | 0.74 | 21 | empty |
| 4 | 64 | 0.29 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2630 Ų buried · 25 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 modified (engineered).
Compared structures
- 5AIP · Crystal structure of NadR in complex with 4-hydroxyphenylacetate · 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 Q7DD70
- Elsewhere: RCSB PDB 5AIP · PDBe 5AIP · UniProt Q7DD70
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