MolNFT v1 · #135547 · protein
Crystal structure of cryptococcus neoformans H99 acetyl-CoA synthetase in complex with ac-ams
5U29 · Acetyl-coenzyme a synthetase: “Crystal structure of cryptococcus neoformans H99 acetyl-CoA synthetase in complex with ac-ams”. X-ray diffraction, 2 ligands (7RM, PO4), 20 pockets (best druggability 0.89). MolNFT v1 #135547 on…
- PDB
- 5U29
- Type
- protein
- Length
- 2,003 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl-coenzyme a synthetase
- EC
- 6.2.1.1
- UniProt
- J9VFT1
- Ligands
- 7RM, PO4
- Pockets
- 20 · best druggability 0.89
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Acetyl-coenzyme a synthetase (EC 6.2.1.1) | protein | 668 | 32% helix, 22% strand | J9VFT1 |
| B | Acetyl-coenzyme a synthetase (EC 6.2.1.1) | protein | 667 | 33% helix, 22% strand | J9VFT1 |
Ligands and binding sites
- 7RM · 5'-O-(acetylsulfamoyl)adenosine · ligand · 3 copies · chains A, B, C
- PO4 · Phosphate ion · ion · 3 copies · chains A, C
- EDO · 1,2-ethanediol · additive · 7 copies · chains A, C, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1128 | 0.89 | 0.90 | 134 | EDO |
| 2 | 663 | 0.79 | 0.84 | 74 | 7RM |
| 3 | 633 | 0.78 | 0.83 | 70 | 7RM |
| 4 | 474 | 0.78 | 0.86 | 51 | 7RM |
| 5 | 489 | 0.74 | 0.83 | 52 | empty |
Interfaces
3 interfaces between chains.
- A–B · 886 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 882 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 865 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 5U29 · Crystal structure of Cryptococcus neoformans H99 Acetyl-CoA Synthetase 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
- Every structure of UniProt J9VFT1
- Elsewhere: RCSB PDB 5U29 · PDBe 5U29 · UniProt J9VFT1
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