MolNFT v1 · #79981 · protein
GBAA_1210 protein, a putative adenylate cyclase, from bacillus anthracis in complex with AMP
3TJ7: “GBAA_1210 protein, a putative adenylate cyclase, from bacillus anthracis in complex with AMP”. X-ray diffraction, 2 ligands (AMP, SO4), 8 pockets (best druggability 0.73). MolNFT v1 #79981 on GenesisL1: 3D structure, binding sites…
- PDB
- 3TJ7
- Type
- protein
- Length
- 705 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- GBAA_1210 protein
- UniProt
- Q81TQ6
- Ligands
- AMP, SO4
- Pockets
- 8 · best druggability 0.73
Structure
x-ray diffraction · 3 distinct chains · 28% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | GBAA_1210 protein | protein | 176 | 28% helix, 45% strand | Q81TQ6 |
| C | GBAA_1210 protein | protein | 177 | 29% helix, 45% strand | Q81TQ6 |
| D | GBAA_1210 protein | protein | 176 | 28% helix, 45% strand | Q81TQ6 |
Ligands and binding sites
- AMP · Adenosine monophosphate · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 3 copies · chains A, C, D
- ACT · Acetate ion · additive · 7 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 767 | 0.73 | 0.79 | 102 | ACT, SO4 |
| 2 | 453 | 0.66 | 0.78 | 75 | empty |
| 3 | 344 | 0.66 | 0.81 | 50 | empty |
| 4 | 451 | 0.61 | 0.76 | 34 | AMP, ACT |
| 5 | 361 | 0.57 | 0.75 | 36 | AMP, SO4, ACT |
Interfaces
3 interfaces between chains.
- C–D · 1034 Ų buried · 25 hydrogen bonds · protein-protein
- A–B · 1023 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 575 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 24 modified (engineered).
Compared structures
- 3TJ7 · GBAA_1210 protein, a putative adenylate cyclase, from Bacillus anthracis in complex with… · 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 Q81TQ6
- Elsewhere: RCSB PDB 3TJ7 · PDBe 3TJ7 · UniProt Q81TQ6
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