MolNFT v1 · #72766 · protein
Ges-2 carbapenemase tazobactam complex
3NIA · Beta-lactamase ges-2: “Ges-2 carbapenemase tazobactam complex”. X-ray diffraction, 2 ligands (TBE, TF7), 2 pockets (best druggability 0.33). MolNFT v1 #72766 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3NIA
- Type
- protein
- Length
- 267 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase ges-2
- UniProt
- Q93F76
- Ligands
- TBE, TF7
- Pockets
- 2 · best druggability 0.33
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase ges-2 | protein | 267 | 48% helix, 19% strand | Q93F76 |
Ligands and binding sites
- TBE · Tazobactam intermediate · ligand · chains A
- TF7 · (3S)-3-(dihydroxy-lambda~4~-sulfanyl)-4-(1H-1,2,3-triazol-1-yl)-D-valine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 71 | 0.33 | 0.76 | 19 | empty |
| 2 | 65 | 0.28 | 0.74 | 14 | TBE, TF7 |
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 3NIA · GES-2 carbapenemase tazobactam 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 Q93F76
- Elsewhere: RCSB PDB 3NIA · PDBe 3NIA · UniProt Q93F76
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