MolNFT v1 · #11667 · protein
Crystal structure of tem-1 beta-lactamase / beta-lactamase inhibitor protein complex
1JTG · Beta-lactamase tem: “Crystal structure of tem-1 beta-lactamase / beta-lactamase inhibitor protein complex”. X-ray diffraction, 1 ligand (CA), 6 pockets (best druggability 0.66). MolNFT v1 #11667 on GenesisL1: 3D structure, binding…
- PDB
- 1JTG
- Type
- protein
- Length
- 853 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase tem; Beta-lactamase inhibitory protein
- EC
- 3.5.2.6
- UniProt
- P62593, P35804
- Ligands
- CA
- Pockets
- 6 · best druggability 0.66
Structure
x-ray diffraction · 3 distinct chains · 40% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase tem (EC 3.5.2.6) | protein | 262 | 45% helix, 17% strand | P62593 |
| B, D | Beta-lactamase inhibitory protein | protein | 165 | 21% helix, 38% strand | P35804 |
| C | Beta-lactamase tem (EC 3.5.2.6) | protein | 261 | 46% helix, 17% strand | P62593 |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 668 | 0.66 | 0.76 | 61 | empty |
| 2 | 85 | 0.62 | 0.89 | 30 | empty |
| 3 | 136 | 0.57 | 0.84 | 28 | empty |
| 4 | 128 | 0.56 | 0.84 | 25 | empty |
| 5 | 78 | 0.54 | 0.86 | 23 | empty |
Interfaces
4 interfaces between chains.
- A–B · 1409 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 1361 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 259 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 81 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 1JTG · Crystal structure of tem-1 beta-lactamase / beta-lactamase inhibitor protein complex · the same entry in another collection · chain D against D, TM-score 1.00
- P35804 · AlphaFold monomer V2.0 prediction for beta-lactamase inhibitory protein (P35804) · a predicted model of the same protein · chain D against A, TM-score 1.00
- P62593 · AlphaFold monomer V2.0 prediction for beta-lactamase tem (P62593) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P62593
- Every structure of UniProt P35804
- Elsewhere: RCSB PDB 1JTG · PDBe 1JTG · UniProt P62593 · UniProt P35804
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