MolNFT v1 · #167771 · protein
Crystal structure of eis from mycobacterium tuberculosis in complex with inhibitor SGT392
6VUT · N-acetyltransferase eis: “Crystal structure of eis from mycobacterium tuberculosis in complex with inhibitor SGT392”. X-ray diffraction, 3 ligands (RN7, NA, SO4), 3 pockets (best druggability 0.77). MolNFT v1 #167771 on GenesisL1…
- PDB
- 6VUT
- 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
- RN7, NA, SO4
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | N-acetyltransferase eis (EC 2.3.1.-) | protein | 396 | 30% helix, 31% strand | P9WFK7 |
Ligands and binding sites
- RN7 · 2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(morpholin-4-yl) ethyl]acetamide · ligand · chains A
- NA · Sodium ion · metal · 3 copies · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A
- GOL · Glycerol · additive · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1051 | 0.77 | 0.79 | 95 | RN7, PEG, SO4, NA |
| 2 | 59 | 0.31 | 0.76 | 13 | empty |
| 3 | 53 | 0.30 | 0.77 | 19 | SO4 |
Compared structures
- 6VUT · Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT392 · 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 6VUT · PDBe 6VUT · UniProt P9WFK7
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