Research workbench
Structure of blac from mycobacterium tuberculosis bound to the propionaldehyde ester adduct of clavulanic acid.
Analyse Structure of blac from mycobacterium tuberculosis bound to the propionaldehyde… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6H2G
- Type
- protein
- Length
- 537 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- A0A0T9EA39
- Ligands
- FK2
- Pockets
- 5 · best druggability 0.56
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase (EC 3.5.2.6) | protein | 269 | 43% helix, 16% strand | A0A0T9EA39 |
| B | Beta-lactamase (EC 3.5.2.6) | protein | 268 | 45% helix, 16% strand | A0A0T9EA39 |
Ligands and binding sites
- FK2 · 3-oxidanylidenepropanoic acid · ligand · 2 copies · chains A, B
- ACT · Acetate ion · additive · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 375 | 0.56 | 0.75 | 37 | empty |
| 2 | 162 | 0.47 | 0.76 | 22 | empty |
| 3 | 107 | 0.35 | 0.74 | 22 | FK2, ACT |
| 4 | 62 | 0.35 | 0.78 | 23 | empty |
| 5 | 62 | 0.26 | 0.73 | 17 | FK2, ACT |
Interfaces
1 interface between chains.
- A–B · 306 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 6H2G · Structure of BlaC from Mycobacterium tuberculosis bound to the propionaldehyde ester… · 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 A0A0T9EA39
- Elsewhere: RCSB PDB 6H2G · PDBe 6H2G · UniProt A0A0T9EA39
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