MolNFT v1 · #91235 · protein
Crystal structure of active HIV-1 protease in complex with the N terminal product of the substrate rh-in
4F75: “Crystal structure of active HIV-1 protease in complex with the N terminal product of the substrate rh-in”. X-ray diffraction, 1 pocket (best druggability 0.48). MolNFT v1 #91235 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4F75
- Type
- protein
- Length
- 203 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease; N terminal product of substrate rh-in; C terminal product of substrate rh-in
- EC
- 3.4.23.16
- UniProt
- P03369
- Pockets
- 1 · best druggability 0.48
Structure
x-ray diffraction · 3 distinct chains · 4% helix, 53% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protease (EC 3.4.23.16) | protein | 99 | 4% helix, 55% strand | P03369 |
| C | N terminal product of substrate rh-in | protein | 4 | 0% helix, 25% strand | — |
| D | C terminal product of substrate rh-in | protein | 1 | 0% helix, 0% strand | — |
Ligands and binding sites
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 | 71 | 0.48 | 0.83 | 18 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1839 Ų buried · 39 hydrogen bonds · protein-protein
- A–C · 375 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 260 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 168 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 36 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4F75 · Crystal Structure of active HIV-1 Protease in Complex with the N terminal product of the… · 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 P03369
- Elsewhere: RCSB PDB 4F75 · PDBe 4F75 · UniProt P03369
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