MolNFT v1 · #173007 · protein
Crystal structure of human paics in complex with inhibitor 69
7ALE · Multifunctional protein ADE2: “Crystal structure of human paics in complex with inhibitor 69”. X-ray diffraction, 2 ligands (RLK, OK8), 14 pockets (best druggability 0.75). MolNFT v1 #173007 on GenesisL1: 3D structure, binding sites…
- PDB
- 7ALE
- Type
- protein
- Length
- 838 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Multifunctional protein ADE2
- EC
- 6.3.2.6, 4.1.1.21
- UniProt
- P22234
- Ligands
- RLK, OK8
- Pockets
- 14 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Multifunctional protein ADE2 (EC 6.3.2.6, 4.1.1.21) | protein | 419 | 40% helix, 26% strand | P22234 |
Ligands and binding sites
- RLK · 2-azanyl-~{N}-[2-bromanyl-5-[4-[3-(dimethylamino) propylsulfonyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide · ligand · 2 copies · chains A, B
- OK8 · (2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]car bonylamino]butanedioic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 659 | 0.75 | 0.81 | 56 | RLK, OK8 |
| 2 | 717 | 0.74 | 0.80 | 50 | RLK, OK8 |
| 3 | 273 | 0.61 | 0.80 | 48 | empty |
| 4 | 330 | 0.58 | 0.76 | 36 | empty |
| 5 | 91 | 0.54 | 0.84 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 2063 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 7ALE · Crystal structure of human PAICS in complex with inhibitor 69 · the same entry in another collection · chain A against A, TM-score 1.00
- P22234 · AlphaFold monomer V2.0 prediction for multifunctional protein ADE2 (P22234) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P22234
- Elsewhere: RCSB PDB 7ALE · PDBe 7ALE · UniProt P22234
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