MolNFT v1 · #125022 · protein
M.TB AG85C modified at C209 by adamantyl-ebselen
5KWI · Diacylglycerol ACYLTRANSFERASE/MYCOLYLTRANSFERASE AG85C: “M.TB AG85C modified at C209 by adamantyl-ebselen”. X-ray diffraction, 1 ligand (6Y1), 1 pocket (best druggability 0.58). MolNFT v1 #125022 on GenesisL1: 3D structure, binding…
- PDB
- 5KWI
- Type
- protein
- Length
- 283 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Diacylglycerol ACYLTRANSFERASE/MYCOLYLTRANSFERASE AG85C
- EC
- 2.3.1.122, 2.3.1.20
- UniProt
- P9WQN8
- Ligands
- 6Y1
- Pockets
- 1 · best druggability 0.58
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Diacylglycerol ACYLTRANSFERASE/MYCOLYLTRANSFERASE AG85C (EC 2.3.1.122, 2.3.1.20) | protein | 283 | 37% helix, 17% strand | P9WQN8 |
Ligands and binding sites
- 6Y1 · ~{N}-(1-adamantyl)-2-selanyl-benzamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 53 | 0.58 | 0.91 | 27 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 5KWI · M.tb Ag85C modified at C209 by adamantyl-ebselen · the same entry in another collection · chain A against A, TM-score 1.00
- P9WQN8 · AlphaFold monomer V2.0 prediction for diacylglycerol ACYLTRANSFERASE/MYCOLYLTRANSFERASE… · a predicted model of the same protein · chain A against A, TM-score 0.95
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 P9WQN8
- Elsewhere: RCSB PDB 5KWI · PDBe 5KWI · UniProt P9WQN8
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