MolNFT v1 · #153046 · protein
Anisodus acutangulus type III polyketide sythase AAPKS2 in complex with 4-carboxy-3-oxobutanoyl covalent to C166
6J1M · A. acutangulus PKS2: “Anisodus acutangulus type III polyketide sythase AAPKS2 in complex with 4-carboxy-3-oxobutanoyl covalent to…”. X-ray diffraction, 1 ligand (6JN), 6 pockets (best druggability 0.72). MolNFT v1 #153046 on…
- PDB
- 6J1M
- Type
- protein
- Length
- 757 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- A. acutangulus PKS2
- Ligands
- 6JN
- Pockets
- 6 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | A. acutangulus PKS2 | protein | 381 | 43% helix, 23% strand | — |
| B | A. acutangulus PKS2 | protein | 376 | 44% helix, 23% strand | — |
Ligands and binding sites
- 6JN · 3-oxopentanedioic acid · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 63 | 0.72 | 0.98 | 25 | empty |
| 2 | 263 | 0.67 | 0.83 | 33 | 6JN |
| 3 | 254 | 0.67 | 0.83 | 32 | 6JN |
| 4 | 235 | 0.51 | 0.76 | 42 | EDO |
| 5 | 76 | 0.37 | 0.77 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 2476 Ų buried · 52 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 6J1M · Anisodus acutangulus type III polyketide sythase AaPKS2 in complex with… · the same entry in another collection · 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
- Elsewhere: RCSB PDB 6J1M · PDBe 6J1M
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