MolNFT v1 · #150721 · protein
Structure of S70A blac from mycobacterium tuberculosis obtained from crystals produced in the presence of dtt
6H2A · Beta-lactamase: “Structure of S70A blac from mycobacterium tuberculosis obtained from crystals produced in the presence of dtt”. X-ray diffraction, 2 ligands (TAM, PO4), 7 pockets (best druggability 0.71). MolNFT v1 #150721 on…
- PDB
- 6H2A
- Type
- protein
- Length
- 788 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase; Possible protein degradation product
- EC
- 3.5.2.6
- UniProt
- A0A0T9EA39
- Ligands
- TAM, PO4
- Pockets
- 7 · best druggability 0.71
Structure
x-ray diffraction · 4 distinct chains · 45% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase (EC 3.5.2.6) | protein | 266 | 45% helix, 17% strand | A0A0T9EA39 |
| B | Beta-lactamase (EC 3.5.2.6) | protein | 268 | 44% helix, 16% strand | A0A0T9EA39 |
| C | Beta-lactamase (EC 3.5.2.6) | protein | 248 | 47% helix, 16% strand | A0A0T9EA39 |
| H | Possible protein degradation product | protein | 6 | 0% helix, 0% strand | — |
Ligands and binding sites
- TAM · Tris(hydroxyethyl)aminomethane · ligand · 2 copies · chains A
- PO4 · Phosphate ion · ion · 6 copies · chains A, B, C
- DTT · 2,3-dihydroxy-1,4-dithiobutane · additive · 4 copies · chains A, B, C
- GOL · Glycerol · additive · 4 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 438 | 0.71 | 0.82 | 53 | empty |
| 2 | 122 | 0.48 | 0.80 | 25 | GOL |
| 3 | 116 | 0.41 | 0.76 | 22 | empty |
| 4 | 130 | 0.40 | 0.75 | 21 | TAM, PO4 |
| 5 | 115 | 0.38 | 0.75 | 19 | DTT |
Interfaces
4 interfaces between chains.
- A–C · 619 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 598 Ų buried · 9 hydrogen bonds · protein-protein
- A–H · 272 Ų buried · 5 hydrogen bonds · protein-protein
- C–H · 134 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 6H2A · Structure of S70A BlaC from Mycobacterium tuberculosis obtained from crystals produced in… · 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 6H2A · PDBe 6H2A · UniProt A0A0T9EA39
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