MolNFT v1 · #118617 · protein
Crystal structure of mutant N87T of ADENOSINE/METHYLTHIOADENOSINE phosphorylase from schistosoma mansoni in complex with adenine
5F7J: “Crystal structure of mutant N87T of ADENOSINE/METHYLTHIOADENOSINE phosphorylase from schistosoma mansoni in…”. X-ray diffraction, 2 ligands (ADE, PO4), 20 pockets (best druggability 0.86). MolNFT v1 #118617 on GenesisL1: 3D…
- PDB
- 5F7J
- Type
- protein
- Length
- 1,711 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Methylthioadenosine phosphorylase
- EC
- 2.4.2.28
- UniProt
- I0B503
- Ligands
- ADE, PO4
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 5 distinct chains · 31% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Methylthioadenosine phosphorylase (EC 2.4.2.28) | protein | 283 | 31% helix, 26% strand | I0B503 |
| B, E | Methylthioadenosine phosphorylase (EC 2.4.2.28) | protein | 291 | 30% helix, 25% strand | I0B503 |
| C | Methylthioadenosine phosphorylase (EC 2.4.2.28) | protein | 287 | 32% helix, 24% strand | I0B503 |
| D | Methylthioadenosine phosphorylase (EC 2.4.2.28) | protein | 286 | 31% helix, 26% strand | I0B503 |
| F | Methylthioadenosine phosphorylase (EC 2.4.2.28) | protein | 273 | 31% helix, 25% strand | I0B503 |
Ligands and binding sites
- ADE · Adenine · ligand · 4 copies · chains A, B, D, E
- PO4 · Phosphate ion · ion · 4 copies · chains B, C, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 433 | 0.86 | 0.93 | 61 | empty |
| 2 | 412 | 0.86 | 0.94 | 63 | empty |
| 3 | 121 | 0.80 | 0.98 | 25 | ADE, PO4 |
| 4 | 110 | 0.78 | 0.97 | 26 | ADE, PO4 |
| 5 | 420 | 0.75 | 0.85 | 53 | ADE |
Interfaces
7 interfaces between chains.
- A–C · 1375 Ų buried · 15 hydrogen bonds · protein-protein
- D–F · 1321 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 1313 Ų buried · 13 hydrogen bonds · protein-protein
- D–E · 1261 Ų buried · 13 hydrogen bonds · protein-protein
- E–F · 1119 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 5F7J · Crystal structure of Mutant N87T of adenosine/Methylthioadenosine phosphorylase from… · 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 I0B503
- Elsewhere: RCSB PDB 5F7J · PDBe 5F7J · UniProt I0B503
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