MolNFT v1 · #180134 · protein
Crystal structure of acetyl-coenzyme a synthetase from coccidioides immitis in complex with prx
7KQ6: “Crystal structure of acetyl-coenzyme a synthetase from coccidioides immitis in complex with prx”. X-ray diffraction, 1 ligand (PRX), 17 pockets (best druggability 0.82). MolNFT v1 #180134 on GenesisL1: 3D structure, binding sites…
- PDB
- 7KQ6
- Type
- protein
- Length
- 1,808 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
- PRX
- Pockets
- 17 · best druggability 0.82
Structure
x-ray diffraction · 3 distinct chains · 33% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyl-coenzyme a synthetase (EC 6.2.1.1) | protein | 610 | 32% helix, 25% strand | J3KJC6 |
| B | Acetyl-coenzyme a synthetase (EC 6.2.1.1) | protein | 590 | 34% helix, 24% strand | J3KJC6 |
| C | Acetyl-coenzyme a synthetase (EC 6.2.1.1) | protein | 608 | 33% helix, 25% strand | J3KJC6 |
Ligands and binding sites
- PRX · Adenosine-5'-monophosphate-propyl ester · ligand · 3 copies · chains A, B, C
- EDO · 1,2-ethanediol · additive · 32 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1136 | 0.82 | 0.83 | 115 | EDO |
| 2 | 796 | 0.80 | 0.83 | 82 | PRX |
| 3 | 730 | 0.80 | 0.84 | 88 | PRX |
| 4 | 681 | 0.79 | 0.84 | 76 | PRX |
| 5 | 105 | 0.67 | 0.91 | 22 | EDO |
Interfaces
3 interfaces between chains.
- A–B · 759 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 758 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 740 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 7KQ6 · Crystal Structure of Acetyl-coenzyme A synthetase from Coccidioides immitis in complex… · 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 7KQ6 · PDBe 7KQ6 · UniProt J3KJC6
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