MolNFT v1 · #122632 · protein
Crystal structure of the human soluble cyclase in complex with the allosteric inhibitor LRE1
5IV4 · Adenylate cyclase type 10: “Crystal structure of the human soluble cyclase in complex with the allosteric inhibitor LRE1”. X-ray diffraction, 2 ligands (LRI, CL), 5 pockets (best druggability 0.79). MolNFT v1 #122632 on GenesisL1…
- PDB
- 5IV4
- Type
- protein
- Length
- 461 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, CL
- Pockets
- 5 · best druggability 0.79
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 | 461 | 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
- CL · Chloride ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 5 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 4 copies · chains A
- ACT · Acetate ion · additive · 2 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 688 | 0.79 | 0.83 | 56 | LRI, EDO |
| 2 | 231 | 0.76 | 0.90 | 32 | ACT, PEG, GOL |
| 3 | 217 | 0.67 | 0.85 | 29 | empty |
| 4 | 169 | 0.45 | 0.75 | 23 | empty |
| 5 | 71 | 0.36 | 0.77 | 17 | DMS |
Modifications
Observed in the structure: 1 modified (artifact).
Compared structures
- 5IV4 · Crystal structure of the human soluble adenylyl cyclase in complex with the allosteric… · 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 0.96
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 Q96PN6
- Elsewhere: RCSB PDB 5IV4 · PDBe 5IV4 · UniProt Q96PN6
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