MolNFT v1 · #143581 · protein
Crystal structure of acetyltransferase eis from mycobacterium tuberculosis in complex with a 1,2,4-TRIAZINO[5,6B]INDOLE-3-thioether inhibitor analogue 39B
6B3T · N-acetyltransferase eis: “Crystal structure of acetyltransferase eis from mycobacterium tuberculosis in complex with a…”. X-ray diffraction, 4 ligands (COA, CJ7, NA), 2 pockets (best druggability 0.78). MolNFT v1 #143581 on…
- PDB
- 6B3T
- Type
- protein
- Length
- 396 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- N-acetyltransferase eis
- EC
- 2.3.1.-
- UniProt
- P9WFK7
- Ligands
- COA, CJ7, NA, SO4
- Pockets
- 2 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | N-acetyltransferase eis (EC 2.3.1.-) | protein | 396 | 32% helix, 31% strand | P9WFK7 |
Ligands and binding sites
- COA · Coenzyme A · ligand · chains A
- CJ7 · 8-fluoro-5-methyl-3-{[2-(piperidin-1-yl) ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole · ligand · chains A
- NA · Sodium ion · metal · chains A
- SO4 · Sulfate ion · ion · chains A
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 | 1054 | 0.78 | 0.80 | 96 | COA, CJ7, NA, SO4 |
| 2 | 60 | 0.32 | 0.76 | 14 | empty |
Compared structures
- 6B3T · Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex… · the same entry in another collection · chain A against A, TM-score 1.00
- P9WFK7 · AlphaFold monomer V2.0 prediction for N-acetyltransferase eis (P9WFK7) · a predicted model of the same protein · 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 P9WFK7
- Elsewhere: RCSB PDB 6B3T · PDBe 6B3T · UniProt P9WFK7
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