MolNFT v1 · #71677 · protein
Banadd in complex with inhibitor 1_02
3MLA · Nicotinate-nucleotide adenylyltransferase: “Banadd in complex with inhibitor 1_02”. X-ray diffraction, 1 ligand (JJZ), 2 pockets (best druggability 0.88). MolNFT v1 #71677 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3MLA
- Type
- protein
- Length
- 372 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nicotinate-nucleotide adenylyltransferase
- EC
- 2.7.7.18
- UniProt
- C3L5T6
- Ligands
- JJZ
- Pockets
- 2 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nicotinate-nucleotide adenylyltransferase (EC 2.7.7.18) | protein | 188 | 37% helix, 20% strand | C3L5T6 |
| B | Nicotinate-nucleotide adenylyltransferase (EC 2.7.7.18) | protein | 184 | 38% helix, 19% strand | C3L5T6 |
Ligands and binding sites
- JJZ · 4-[2-(anthracen-9-ylmethylidene)hydrazino]-N-(3-chlorophenyl)-4-oxobutanamide · ligand · chains A, B
- FMT · Formic acid · additive · 5 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1195 | 0.88 | 0.89 | 120 | JJZ, FMT |
| 2 | 144 | 0.45 | 0.76 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 1857 Ų buried · 27 hydrogen bonds · protein-protein
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 C3L5T6
- Elsewhere: RCSB PDB 3MLA · PDBe 3MLA · UniProt C3L5T6
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.