Research workbench
Crystal Structure of BlaC-E166A covalently bound with Cefamandole
Analyse Crystal Structure of BlaC-E166A covalently bound with Cefamandole in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3N8S
- Type
- protein
- Length
- 265 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2
- Source
- Mycobacterium tuberculosis
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- P0C5C1
- Ligands
- XD2, PO4
- Pockets
- 1 · best druggability 0.43
Structure
x-ray diffraction · resolution 2 · 1 distinct chain · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase (EC 3.5.2.6) | protein | 265 | 46% helix, 17% strand | P0C5C1 |
Ligands and binding sites
- XD2 · (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid · ligand · chains A
- PO4 · Phosphate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 115 | 0.43 | 0.77 | 22 | XD2 |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 3N8S · Crystal structure of blac-E166A covalently bound with cefamandole · 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 P0C5C1
- Elsewhere: RCSB PDB 3N8S · PDBe 3N8S · UniProt P0C5C1
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