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A novel mechanism for adenylyl cyclase inhibition from the crystal structure of its complex with catechol estrogen
Analyse A novel mechanism for adenylyl cyclase inhibition from the crystal structure of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2BW7
- Type
- protein
- Length
- 780 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenylate cyclase
- EC
- 4.6.1.1
- UniProt
- O32393
- Ligands
- APC, ECS, MG, CA
- Pockets
- 7 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 37% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adenylate cyclase (EC 4.6.1.1) | protein | 198 | 37% helix, 32% strand | O32393 |
| B | Adenylate cyclase (EC 4.6.1.1) | protein | 193 | 38% helix, 33% strand | O32393 |
| C | Adenylate cyclase (EC 4.6.1.1) | protein | 196 | 37% helix, 32% strand | O32393 |
| D | Adenylate cyclase (EC 4.6.1.1) | protein | 193 | 33% helix, 33% strand | O32393 |
Ligands and binding sites
- APC · Diphosphomethylphosphonic acid adenosyl ester · ligand · 4 copies · chains A, B, C, D
- ECS · 2,3,17beta-trihydroxy-1,3,5(10)-estratriene · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
- CA · Calcium ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1090 | 0.82 | 0.83 | 91 | empty |
| 2 | 817 | 0.79 | 0.82 | 62 | APC, MG, CA |
| 3 | 992 | 0.79 | 0.81 | 71 | APC, MG, CA, ECS |
| 4 | 77 | 0.54 | 0.86 | 20 | empty |
| 5 | 55 | 0.44 | 0.84 | 19 | empty |
Interfaces
6 interfaces between chains.
- C–D · 1585 Ų buried · 19 hydrogen bonds · protein-protein
- A–B · 1406 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 502 Ų buried · 6 hydrogen bonds · protein-protein
- A–D · 103 Ų buried · 1 hydrogen bond · protein-protein
- B–D · 98 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2BW7 · A novel mechanism for adenylyl cyclase inhibition from the crystal structure of its… · 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 O32393
- Elsewhere: RCSB PDB 2BW7 · PDBe 2BW7 · UniProt O32393
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