MolNFT v1 · #156654 · protein
Aac-iiib binary with coash
6MB6 · AAC(3)-iiib protein: “Aac-iiib binary with coash”. X-ray diffraction, 1 ligand (COA), 11 pockets (best druggability 0.86). MolNFT v1 #156654 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6MB6
- Type
- protein
- Length
- 1,061 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- AAC(3)-iiib protein
- UniProt
- Q51405
- Ligands
- COA
- Pockets
- 11 · best druggability 0.86
Structure
x-ray diffraction · 3 distinct chains · 34% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | AAC(3)-iiib protein | protein | 268 | 34% helix, 22% strand | Q51405 |
| B, D | AAC(3)-iiib protein | protein | 264 | 34% helix, 21% strand | Q51405 |
| C | AAC(3)-iiib protein | protein | 265 | 34% helix, 21% strand | Q51405 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, C
- MLI · Malonate ion · additive · 2 copies · chains B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 920 | 0.86 | 0.88 | 112 | empty |
| 2 | 555 | 0.73 | 0.82 | 60 | empty |
| 3 | 183 | 0.65 | 0.85 | 26 | empty |
| 4 | 327 | 0.64 | 0.80 | 48 | empty |
| 5 | 234 | 0.62 | 0.82 | 28 | empty |
Interfaces
5 interfaces between chains.
- B–D · 1238 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 1088 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 499 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 474 Ų buried · 3 hydrogen bonds · protein-protein
- A–D · 307 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6MB6 · AAC-IIIb binary with CoASH · 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
- Every structure of UniProt Q51405
- Elsewhere: RCSB PDB 6MB6 · PDBe 6MB6 · UniProt Q51405
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