Research workbench
Crystal structure of acetyl-CoA synthetase in complex with adenosine- 5'-methylphosphate and co-enzyme a from coccidioides immitis rs
Analyse Crystal structure of acetyl-CoA synthetase in complex with adenosine… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7L3Q
- Type
- protein
- Length
- 1,889 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
- J3KJC6
- Ligands
- COA, XM7
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 34% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyl-coenzyme a synthetase (EC 6.2.1.1) | protein | 631 | 34% helix, 24% strand | J3KJC6 |
| B | Acetyl-coenzyme a synthetase (EC 6.2.1.1) | protein | 629 | 34% helix, 25% strand | J3KJC6 |
| C | Acetyl-coenzyme a synthetase (EC 6.2.1.1) | protein | 629 | 34% helix, 24% strand | J3KJC6 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 3 copies · chains A, B, C
- XM7 · 5'-O-[(R)-hydroxy(methoxy)phosphoryl]adenosine · ligand · 3 copies · chains A, B, C
- EDO · 1,2-ethanediol · additive · 16 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1002 | 0.83 | 0.84 | 115 | EDO |
| 2 | 816 | 0.81 | 0.84 | 85 | COA, XM7 |
| 3 | 718 | 0.80 | 0.84 | 86 | COA, XM7 |
| 4 | 741 | 0.80 | 0.84 | 89 | COA, XM7 |
| 5 | 96 | 0.67 | 0.92 | 24 | EDO |
Interfaces
3 interfaces between chains.
- A–B · 761 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 749 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 722 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 7L3Q · Crystal Structure of Acetyl-CoA synthetase in complex with adenosine-5'-methylphosphate… · 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 J3KJC6
- Elsewhere: RCSB PDB 7L3Q · PDBe 7L3Q · UniProt J3KJC6
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