MolNFT v1 · #12180 · protein
Crystal structure of the adenylyl cyclase domain of anthrax edema factor (ef) in complex with calmodulin
1K93 · Calmodulin-sensitive adenylate cyclase: “Crystal structure of the adenylyl cyclase domain of anthrax edema factor (ef) in complex with calmodulin”. X-ray diffraction, 2 ligands (CA, SO4), 20 pockets (best druggability 0.82). MolNFT…
- PDB
- 1K93
- Type
- protein
- Length
- 1,884 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Calmodulin-sensitive adenylate cyclase; Calmodulin
- EC
- 4.6.1.1
- UniProt
- P40136, P02593
- Ligands
- CA, SO4
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Calmodulin-sensitive adenylate cyclase (EC 4.6.1.1) | protein | 485 | 40% helix, 17% strand | P40136 |
| B | Calmodulin-sensitive adenylate cyclase (EC 4.6.1.1) | protein | 467 | 35% helix, 16% strand | P40136 |
| C | Calmodulin-sensitive adenylate cyclase (EC 4.6.1.1) | protein | 503 | 39% helix, 16% strand | P40136 |
| D, E, F | Calmodulin | protein | 143 | 57% helix, 7% strand | P02593 |
Ligands and binding sites
- CA · Calcium ion · metal · 6 copies · chains D, E, F
- SO4 · Sulfate ion · ion · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1067 | 0.82 | 0.83 | 116 | empty |
| 2 | 1111 | 0.81 | 0.82 | 119 | empty |
| 3 | 948 | 0.80 | 0.82 | 82 | SO4 |
| 4 | 933 | 0.80 | 0.82 | 78 | SO4 |
| 5 | 704 | 0.77 | 0.82 | 76 | empty |
Interfaces
6 interfaces between chains.
- C–F · 2989 Ų buried · 28 hydrogen bonds · protein-protein
- A–D · 2894 Ų buried · 29 hydrogen bonds · protein-protein
- B–E · 2183 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 719 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 691 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 1K93 · Crystal structure of the adenylyl cyclase domain of anthrax edema factor (EF) in complex… · the same entry in another collection · chain F against F, TM-score 1.00
- P40136 · AlphaFold monomer V2.0 prediction for calmodulin-sensitive adenylate cyclase (P40136) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P40136
- Every structure of UniProt P02593
- Elsewhere: RCSB PDB 1K93 · PDBe 1K93 · UniProt P40136 · UniProt P02593
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