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Crystal structure of adenylyl cyclase MA1120 from mycobacterium avium bound to 2'5'-dd-3'-ATP, calcium and magnesium ion
Analyse Crystal structure of adenylyl cyclase MA1120 from mycobacterium avium bound to… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4WP9
- Type
- protein
- Length
- 324 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- MA1120
- EC
- 4.6.1.1
- UniProt
- Q5UFR5
- Ligands
- ZDA, MG, CA
- Pockets
- 2 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | MA1120 (EC 4.6.1.1) | protein | 165 | 39% helix, 32% strand | Q5UFR5 |
| B | MA1120 (EC 4.6.1.1) | protein | 159 | 40% helix, 31% strand | Q5UFR5 |
Ligands and binding sites
- ZDA · 2',5'-dideoxyadenosine 3'-(tetrahydrogen triphosphate) · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 3 copies · chains A, B
- CA · Calcium ion · metal · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 759 | 0.77 | 0.81 | 61 | MG, ZDA, CA |
| 2 | 61 | 0.28 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1117 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 4WP9 · Crystal structure of Adenylyl cyclase MA1120 from Mycobacterium Avium bound to… · 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 Q5UFR5
- Elsewhere: RCSB PDB 4WP9 · PDBe 4WP9 · UniProt Q5UFR5
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