MolNFT v1 · #66625 · protein
1.95 ångström crystal structure of complex of hypoxanthine-guanine phosphoribosyltransferase from bacillus anthracis with 2-(N- MORPHOLINO)ETHANESULFONIC acid (mes)
3HVU · Hypoxanthine phosphoribosyltransferase: “1.95 ångström crystal structure of complex of hypoxanthine-guanine phosphoribosyltransferase from bacillus…”. X-ray diffraction, 1 ligand (NA), 4 pockets (best druggability 0.58). MolNFT v1…
- PDB
- 3HVU
- Type
- protein
- Length
- 740 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hypoxanthine phosphoribosyltransferase
- UniProt
- Q81VX6
- Ligands
- NA
- Pockets
- 4 · best druggability 0.58
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Hypoxanthine phosphoribosyltransferase | protein | 185 | 29% helix, 31% strand | Q81VX6 |
Ligands and binding sites
- NA · Sodium ion · metal · 4 copies · chains A, B, C, D
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 385 | 0.58 | 0.75 | 35 | MES |
| 2 | 382 | 0.58 | 0.75 | 37 | MES |
| 3 | 335 | 0.56 | 0.75 | 36 | MES |
| 4 | 318 | 0.55 | 0.75 | 36 | MES |
Interfaces
6 interfaces between chains.
- A–C · 1847 Ų buried · 22 hydrogen bonds · protein-protein
- B–D · 1843 Ų buried · 22 hydrogen bonds · protein-protein
- A–B · 967 Ų buried · 28 hydrogen bonds · protein-protein
- C–D · 953 Ų buried · 27 hydrogen bonds · protein-protein
- B–C · 69 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3HVU · 1.95 Angstrom Crystal Structure of Complex of Hypoxanthine-Guanine… · 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 Q81VX6
- Elsewhere: RCSB PDB 3HVU · PDBe 3HVU · UniProt Q81VX6
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