Research workbench
Banadd in complex with inhibitor 1_02_1
Analyse Banadd in complex with inhibitor 1_02_1 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3MLB
- Type
- protein
- Length
- 374 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
- LJZ, K
- Pockets
- 2 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nicotinate-nucleotide adenylyltransferase (EC 2.7.7.18) | protein | 189 | 37% helix, 19% strand | C3L5T6 |
| B | Nicotinate-nucleotide adenylyltransferase (EC 2.7.7.18) | protein | 185 | 39% helix, 19% strand | C3L5T6 |
Ligands and binding sites
- LJZ · 4,4'-{cyclohexa-2,5-diene-1,4-diylidenebis[(E)methylylidene(E)diazene-2,1-diyl]}bis[N-(2-chlorophenyl)-4-oxobutanamide] · ligand · chains A, B
- K · Potassium ion · metal · 2 copies · chains A, B
- FMT · Formic acid · 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 | 1188 | 0.88 | 0.89 | 103 | FMT, LJZ |
| 2 | 114 | 0.49 | 0.80 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2075 Ų buried · 32 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 3MLB · PDBe 3MLB · UniProt C3L5T6
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