MolNFT v1 · #150727 · protein
Structure of blac from mycobacterium tuberculosis bound to the propionaldehyde ester adduct of clavulanic acid.
6H2G · Beta-lactamase: “Structure of blac from mycobacterium tuberculosis bound to the propionaldehyde ester adduct of clavulanic…”. X-ray diffraction, 1 ligand (FK2), 5 pockets (best druggability 0.56). MolNFT v1 #150727 on GenesisL1: 3D…
- 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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