MolNFT v1 · #185970 · protein
Structure of beta-lactamase tem-171 complexed with tazobactam intermediate at 2.5 a resolution
7QNK: “Structure of beta-lactamase tem-171 complexed with tazobactam intermediate at 2.5 a resolution”. X-ray diffraction, 1 ligand (TBE), 15 pockets (best druggability 0.59). MolNFT v1 #185970 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7QNK
- Type
- protein
- Length
- 1,578 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase tem
- EC
- 3.5.2.6
- UniProt
- P62593
- Ligands
- TBE
- Pockets
- 15 · best druggability 0.59
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Beta-lactamase tem (EC 3.5.2.6) | protein | 263 | 44% helix, 17% strand | P62593 |
Ligands and binding sites
- TBE · Tazobactam intermediate · ligand · 5 copies · chains A, B, C, D, E
- ACT · Acetate ion · additive · 2 copies · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 501 | 0.59 | 0.74 | 48 | empty |
| 2 | 206 | 0.51 | 0.77 | 28 | TBE |
| 3 | 216 | 0.50 | 0.76 | 31 | TBE |
| 4 | 204 | 0.50 | 0.76 | 26 | empty |
| 5 | 185 | 0.49 | 0.77 | 26 | TBE |
Interfaces
4 interfaces between chains.
- A–C · 446 Ų buried · 5 hydrogen bonds · protein-protein
- B–F · 444 Ų buried · 8 hydrogen bonds · protein-protein
- C–D · 218 Ų buried · 2 hydrogen bonds · protein-protein
- C–E · 15 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 5 covalent (disulfide, covalent ligand).
Compared structures
- 7QNK · Structure of beta-lactamase TEM-171 complexed with tazobactam intermediate at 2.5 A… · the same entry in another collection · chain F against F, 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
- Elsewhere: RCSB PDB 7QNK · PDBe 7QNK · UniProt P62593
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