MolNFT v1 · #122631 · protein
Crystal structure of human soluble adenylyl cyclase in complex with ALPHA,BETA-methyleneadenosine-5'-triphosphate and the allosteric inhibitor LRE1
5IV3 · Adenylate cyclase type 10: “Crystal structure of human soluble adenylyl cyclase in complex with…”. X-ray diffraction, 4 ligands (LRI, APC, CA), 7 pockets (best druggability 0.78). MolNFT v1 #122631 on GenesisL1: 3D structure…
- PDB
- 5IV3
- Type
- protein
- Length
- 460 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenylate cyclase type 10
- EC
- 4.6.1.1
- UniProt
- Q96PN6
- Ligands
- LRI, APC, CA, CL
- Pockets
- 7 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adenylate cyclase type 10 (EC 4.6.1.1) | protein | 460 | 38% helix, 30% strand | Q96PN6 |
Ligands and binding sites
- LRI · 6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine · ligand · chains A
- APC · Diphosphomethylphosphonic acid adenosyl ester · ligand · chains A
- CA · Calcium ion · metal · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 3 copies · chains A
- ACT · Acetate ion · additive · 2 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 590 | 0.78 | 0.84 | 51 | ACT, LRI, APC, CA, PEG |
| 2 | 220 | 0.77 | 0.91 | 27 | ACT, GOL, EDO |
| 3 | 176 | 0.64 | 0.85 | 28 | empty |
| 4 | 186 | 0.46 | 0.75 | 26 | CL |
| 5 | 57 | 0.36 | 0.79 | 18 | empty |
Modifications
Observed in the structure: 1 modified (artifact).
Compared structures
- 5IV3 · Crystal structure of human soluble adenylyl cyclase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q96PN6 · AlphaFold monomer V2.0 prediction for adenylate cyclase type 10 (Q96PN6) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 Q96PN6
- Elsewhere: RCSB PDB 5IV3 · PDBe 5IV3 · UniProt Q96PN6
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