MolNFT v1 · #58662 · protein
Structural basis for the inhibition of bacterial NAD+ dependent DNA ligase
3BAA: “Structural basis for the inhibition of bacterial NAD+ dependent DNA ligase”. X-ray diffraction, 3 ligands (NMN, 3BA, SO4), 4 pockets (best druggability 0.73). MolNFT v1 #58662 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3BAA
- Type
- protein
- Length
- 312 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA ligase
- EC
- 6.5.1.2
- UniProt
- Q837V6
- Ligands
- NMN, 3BA, SO4
- Pockets
- 4 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA ligase (EC 6.5.1.2) | protein | 312 | 41% helix, 22% strand | Q837V6 |
Ligands and binding sites
- NMN · Beta-nicotinamide ribose monophosphate · ligand · chains A
- 3BA · 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- GOL · Glycerol · additive · 2 copies · chains A
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 | 393 | 0.73 | 0.83 | 45 | SO4, 3BA, GOL |
| 2 | 170 | 0.55 | 0.81 | 24 | empty |
| 3 | 62 | 0.39 | 0.79 | 17 | NMN |
| 4 | 54 | 0.34 | 0.78 | 15 | empty |
Compared structures
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 Q837V6
- Elsewhere: RCSB PDB 3BAA · PDBe 3BAA · UniProt Q837V6
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