MolNFT v1 · #83381 · protein
Crystal structure of rsp in complex with beta-NADH
3WGH · Redox-sensing transcriptional repressor rex: “Crystal structure of rsp in complex with beta-NADH”. X-ray diffraction, 2 ligands (NAI, ZN), 4 pockets (best druggability 0.79). MolNFT v1 #83381 on GenesisL1: 3D structure, binding…
- PDB
- 3WGH
- Type
- protein
- Length
- 413 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Redox-sensing transcriptional repressor rex
- UniProt
- D5KM69
- Ligands
- NAI, ZN
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Redox-sensing transcriptional repressor rex | protein | 206 | 50% helix, 19% strand | D5KM69 |
| B | Redox-sensing transcriptional repressor rex | protein | 207 | 48% helix, 18% strand | D5KM69 |
Ligands and binding sites
- NAI · 1,4-dihydronicotinamide adenine dinucleotide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 6 copies · chains A, B
- CAC · Cacodylate ion · additive · 2 copies · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 698 | 0.79 | 0.84 | 54 | CAC, ZN |
| 2 | 477 | 0.74 | 0.83 | 60 | NAI, ZN |
| 3 | 75 | 0.34 | 0.75 | 18 | empty |
| 4 | 68 | 0.33 | 0.76 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 3092 Ų buried · 32 hydrogen bonds · protein-protein
Compared structures
- 3WGH · Crystal structure of RSP in complex with beta-NADH · 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 D5KM69
- Elsewhere: RCSB PDB 3WGH · PDBe 3WGH · UniProt D5KM69
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