MolNFT v1 · #150729 · protein
Structure of blac from mycobacterium tuberculosis bound to the trans- enamine adduct of tazobactam.
6H2I · Beta-lactamase: “Structure of blac from mycobacterium tuberculosis bound to the trans- enamine adduct of tazobactam.”. X-ray diffraction, 1 ligand (TBE), 5 pockets (best druggability 0.54). MolNFT v1 #150729 on GenesisL1: 3D…
- PDB
- 6H2I
- Type
- protein
- Length
- 536 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
- TBE
- Pockets
- 5 · best druggability 0.54
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase (EC 3.5.2.6) | protein | 269 | 46% helix, 16% strand | A0A0T9EA39 |
| B | Beta-lactamase (EC 3.5.2.6) | protein | 267 | 45% helix, 16% strand | A0A0T9EA39 |
Ligands and binding sites
- TBE · Tazobactam intermediate · ligand · 2 copies · chains A, B
- ACT · Acetate ion · additive · 2 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 | 367 | 0.54 | 0.74 | 43 | empty |
| 2 | 151 | 0.47 | 0.77 | 21 | empty |
| 3 | 118 | 0.37 | 0.74 | 20 | TBE, ACT |
| 4 | 107 | 0.37 | 0.75 | 27 | TBE, ACT |
| 5 | 56 | 0.32 | 0.77 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 290 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 6H2I · Structure of BlaC from Mycobacterium tuberculosis bound to the trans-enamine adduct of… · 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 6H2I · PDBe 6H2I · UniProt A0A0T9EA39
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