MolNFT v1 · #27311 · protein
Crystal structure of anthrax edema factor (ef) in complex with calmodulin in the presence of 10 millimolar exogenously added calcium chloride
1XFX · Calmodulin-sensitive adenylate cyclase: “Crystal structure of anthrax edema factor (ef) in complex with calmodulin in the presence of 10 millimolar…”. X-ray diffraction, 2 ligands (CA, MG), 20 pockets (best druggability 0.73).…
- PDB
- 1XFX
- Type
- protein
- Length
- 5,286 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Calmodulin-sensitive adenylate cyclase; Calmodulin 2
- EC
- 4.6.1.1
- UniProt
- P40136, P62158
- Ligands
- CA, MG
- Pockets
- 20 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Calmodulin-sensitive adenylate cyclase (EC 4.6.1.1) | protein | 735 | 41% helix, 12% strand | P40136 |
| O, P, Q, R, S, T | Calmodulin 2 | protein | 146 | 49% helix, 4% strand | P62158 |
Ligands and binding sites
- CA · Calcium ion · metal · 24 copies · chains O, P, Q, R, S, T
- MG · Magnesium ion · metal · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 851 | 0.73 | 0.77 | 74 | empty |
| 2 | 817 | 0.73 | 0.78 | 65 | empty |
| 3 | 911 | 0.73 | 0.77 | 71 | empty |
| 4 | 951 | 0.72 | 0.76 | 89 | empty |
| 5 | 847 | 0.72 | 0.77 | 68 | empty |
Interfaces
12 interfaces between chains.
- A–O · 2949 Ų buried · 30 hydrogen bonds · protein-protein
- F–T · 2945 Ų buried · 30 hydrogen bonds · protein-protein
- C–Q · 2940 Ų buried · 29 hydrogen bonds · protein-protein
- D–R · 2940 Ų buried · 30 hydrogen bonds · protein-protein
- E–S · 2939 Ų buried · 30 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 54 modified (engineered).
Compared structures
- 1XFX · Crystal structure of anthrax edema factor (EF) in complex with calmodulin in the presence… · the same entry in another collection · chain O against O, 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 P40136
- Every structure of UniProt P62158
- Elsewhere: RCSB PDB 1XFX · PDBe 1XFX · UniProt P40136 · UniProt P62158
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