Research workbench
Crystal structure of HIV protease- metallacarborane complex
Analyse Crystal structure of HIV protease- metallacarborane complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1ZTZ
- Type
- protein
- Length
- 202 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease retropepsin; Autoproteolytic tetrapeptide
- EC
- 3.4.23.16
- UniProt
- P03367
- Ligands
- CB5
- Pockets
- 1 · best druggability 0.29
Structure
x-ray diffraction · 2 distinct chains · 4% helix, 48% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protease retropepsin (EC 3.4.23.16) | protein | 99 | 4% helix, 49% strand | P03367 |
| P | Autoproteolytic tetrapeptide | protein | 4 | 0% helix, 0% strand | — |
Ligands and binding sites
- CB5 · Cobalt bis(1,2-dicarbollide) · ligand · 2 copies · chains B, P, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 77 | 0.29 | 0.72 | 22 | CB5 |
Interfaces
3 interfaces between chains.
- A–B · 1432 Ų buried · 35 hydrogen bonds · protein-protein
- B–P · 186 Ų buried · 4 hydrogen bonds · protein-protein
- A–P · 96 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 1ZTZ · Crystal structure of HIV protease- metallacarborane complex · 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 P03367
- Elsewhere: RCSB PDB 1ZTZ · PDBe 1ZTZ · UniProt P03367
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