MolNFT v1 · #69390 · protein
Staphylococcus epidermidis in complex with ampicillin
3KP3 · Transcriptional regulator tcar: “Staphylococcus epidermidis in complex with ampicillin”. X-ray diffraction, 1 ligand (AIC), 2 pockets (best druggability 0.88). MolNFT v1 #69390 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3KP3
- Type
- protein
- Length
- 273 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional regulator tcar
- UniProt
- Q5HLN6
- Ligands
- AIC
- Pockets
- 2 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 72% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcriptional regulator tcar | protein | 136 | 73% helix, 0% strand | Q5HLN6 |
| B | Transcriptional regulator tcar | protein | 137 | 71% helix, 4% strand | Q5HLN6 |
Ligands and binding sites
- AIC · (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylethanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1090 | 0.88 | 0.89 | 109 | AIC |
| 2 | 69 | 0.50 | 0.84 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 2894 Ų buried · 34 hydrogen bonds · protein-protein
Compared structures
- 3KP3 · Staphylococcus epidermidis in complex with ampicillin · 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 Q5HLN6
- Elsewhere: RCSB PDB 3KP3 · PDBe 3KP3 · UniProt Q5HLN6
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