MolNFT v1 · #105870 · protein
Structures of mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a potential target for drug development against this disease
4RHX · Hypoxanthine-guanine phosphoribosyltransferase: “Structures of mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a potential target…”. X-ray diffraction, 2 ligands (3QF, MG), 8 pockets (best druggability…
- PDB
- 4RHX
- Type
- protein
- Length
- 706 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hypoxanthine-guanine phosphoribosyltransferase
- UniProt
- A5U8U8
- Ligands
- 3QF, MG
- Pockets
- 8 · best druggability 0.61
Structure
x-ray diffraction · 4 distinct chains · 28% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hypoxanthine-guanine phosphoribosyltransferase | protein | 181 | 27% helix, 31% strand | A5U8U8 |
| B | Hypoxanthine-guanine phosphoribosyltransferase | protein | 175 | 27% helix, 32% strand | A5U8U8 |
| C | Hypoxanthine-guanine phosphoribosyltransferase | protein | 176 | 31% helix, 32% strand | A5U8U8 |
| D | Hypoxanthine-guanine phosphoribosyltransferase | protein | 174 | 29% helix, 32% strand | A5U8U8 |
Ligands and binding sites
- 3QF · [2-([2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl]{2-[(2-oxoethyl)(2-phosphonoethyl)amino]ethyl}amino)ethyl]phosphonic acid · ligand · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 8 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 397 | 0.61 | 0.77 | 32 | 3QF, MG |
| 2 | 296 | 0.57 | 0.77 | 35 | 3QF, MG |
| 3 | 274 | 0.55 | 0.76 | 36 | 3QF, MG |
| 4 | 271 | 0.55 | 0.76 | 38 | 3QF, MG |
| 5 | 142 | 0.45 | 0.76 | 20 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1415 Ų buried · 21 hydrogen bonds · protein-protein
- C–D · 1286 Ų buried · 17 hydrogen bonds · protein-protein
- A–D · 626 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4RHX · Structures of Mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a… · 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 A5U8U8
- Elsewhere: RCSB PDB 4RHX · PDBe 4RHX · UniProt A5U8U8
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