MolNFT v1 · #109008 · protein
Crystal structure of adenylyl cyclase from mycobacterium avium MA1120 wild type
4WP3: “Crystal structure of adenylyl cyclase from mycobacterium avium MA1120 wild type”. X-ray diffraction, 1 ligand (CL), 10 pockets (best druggability 0.73). MolNFT v1 #109008 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4WP3
- Type
- protein
- Length
- 1,072 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- MA1120
- EC
- 4.6.1.1
- UniProt
- Q5UFR5
- Ligands
- CL
- Pockets
- 10 · best druggability 0.73
Structure
x-ray diffraction · 6 distinct chains · 43% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | MA1120 (EC 4.6.1.1) | protein | 176 | 44% helix, 22% strand | Q5UFR5 |
| B | MA1120 (EC 4.6.1.1) | protein | 177 | 43% helix, 22% strand | Q5UFR5 |
| C | MA1120 (EC 4.6.1.1) | protein | 187 | 44% helix, 25% strand | Q5UFR5 |
| D | MA1120 (EC 4.6.1.1) | protein | 176 | 44% helix, 25% strand | Q5UFR5 |
| E | MA1120 (EC 4.6.1.1) | protein | 172 | 42% helix, 23% strand | Q5UFR5 |
| F | MA1120 (EC 4.6.1.1) | protein | 184 | 42% helix, 25% strand | Q5UFR5 |
Ligands and binding sites
- CL · Chloride ion · ion · 2 copies · chains C, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 825 | 0.73 | 0.78 | 86 | empty |
| 2 | 1143 | 0.70 | 0.75 | 113 | empty |
| 3 | 159 | 0.59 | 0.83 | 27 | empty |
| 4 | 167 | 0.56 | 0.81 | 43 | empty |
| 5 | 271 | 0.52 | 0.75 | 27 | empty |
Interfaces
7 interfaces between chains.
- C–F · 469 Ų buried · 9 hydrogen bonds · protein-protein
- B–F · 421 Ų buried · 0 hydrogen bonds · protein-protein
- A–F · 316 Ų buried · 1 hydrogen bond · protein-protein
- D–F · 281 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 279 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4WP3 · Crystal Structure of Adenylyl cyclase from Mycobacterium avium Ma1120 wild type · 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 4WP3 · PDBe 4WP3 · UniProt Q5UFR5
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