MolNFT v1 · #77815 · protein
Crystal structure of ADP/ATP-dependent NAD(P)H-hydrate dehydratase from bacillus subtilis soaked with ADP-ribose
3RQ6: “Crystal structure of ADP/ATP-dependent NAD(P)H-hydrate dehydratase from bacillus subtilis soaked with…”. X-ray diffraction, 2 ligands (APR, MG), 3 pockets (best druggability 0.48). MolNFT v1 #77815 on GenesisL1: 3D structure…
- PDB
- 3RQ6
- Type
- protein
- Length
- 277 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ADP/ATP-dependent NAD(P)H-hydrate dehydratase
- EC
- 4.2.1.93
- UniProt
- P94368
- Ligands
- APR, MG
- Pockets
- 3 · best druggability 0.48
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ADP/ATP-dependent NAD(P)H-hydrate dehydratase (EC 4.2.1.93) | protein | 277 | 44% helix, 13% strand | P94368 |
Ligands and binding sites
- APR · Adenosine-5-diphosphoribose · ligand · 2 copies · chains A
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 175 | 0.48 | 0.76 | 27 | MG, APR |
| 2 | 72 | 0.33 | 0.75 | 20 | empty |
| 3 | 59 | 0.28 | 0.73 | 14 | empty |
Compared structures
- 3RQ6 · Crystal Structure of ADP/ATP-dependent NAD(P)H-hydrate dehydratase from Bacillus subtilis… · the same entry in another collection · chain A against A, TM-score 1.00
- P94368 · AlphaFold monomer V2.0 prediction for ADP-dependent (S)-NAD(P)H-hydrate dehydratase… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P94368
- Elsewhere: RCSB PDB 3RQ6 · PDBe 3RQ6 · UniProt P94368
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