Research workbench
The crystal structure of precursor acyl coenzyme A:ISOPENICILLIN N acyltransferase from penicillium chrysogenum
Analyse The crystal structure of precursor acyl coenzyme A:ISOPENICILLIN N… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2X1C
- Type
- protein
- Length
- 1,421 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acyl-coenzyme A\:6-aminopenicillanic-acid-acyltransferase 40 kda form
- EC
- 2.3.1.164
- UniProt
- P15802
- Ligands
- SO4, CL
- Pockets
- 20 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | Acyl-coenzyme A\:6-aminopenicillanic-acid-acyltransferase 40 kda form (EC 2.3.1.164) | protein | 355 | 36% helix, 26% strand | P15802 |
| B | Acyl-coenzyme A\:6-aminopenicillanic-acid-acyltransferase 40 kda form (EC 2.3.1.164) | protein | 356 | 37% helix, 26% strand | P15802 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 7 copies · chains A, B, D
- CL · Chloride ion · ion · 2 copies · chains B
- GOL · Glycerol · additive · 6 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 118 | 0.74 | 0.94 | 27 | GOL |
| 2 | 113 | 0.73 | 0.94 | 29 | empty |
| 3 | 121 | 0.72 | 0.93 | 19 | empty |
| 4 | 56 | 0.71 | 0.98 | 20 | empty |
| 5 | 112 | 0.71 | 0.92 | 21 | empty |
Interfaces
4 interfaces between chains.
- A–D · 1037 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 1006 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 839 Ų buried · 12 hydrogen bonds · protein-protein
- C–D · 771 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 2X1C · The crystal structure of precursor acyl coenzyme A:isopenicillin N acyltransferase from… · the same entry in another collection · chain D against D, TM-score 1.00
- P15802 · AlphaFold monomer V2.0 prediction for acyl-coenzyme… · a predicted model of the same protein · chain C 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 P15802
- Elsewhere: RCSB PDB 2X1C · PDBe 2X1C · UniProt P15802
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