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High resolution crystal structures of recombinant human renin in complex with polyhydroxymonoamide inhibitors
Analyse High resolution crystal structures of recombinant human renin in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1HRN
- Type
- protein
- Length
- 667 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Renin
- UniProt
- P00797
- Ligands
- 03D, NAG
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 15% helix, 46% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Renin | protein | 334 | 14% helix, 46% strand | P00797 |
| B | Renin | protein | 333 | 16% helix, 46% strand | P00797 |
Ligands and binding sites
- 03D · (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 945 | 0.80 | 0.82 | 95 | empty |
| 2 | 548 | 0.75 | 0.82 | 55 | 03D |
| 3 | 505 | 0.72 | 0.81 | 49 | 03D |
| 4 | 230 | 0.56 | 0.78 | 33 | empty |
| 5 | 128 | 0.41 | 0.76 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 779 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 1HRN · High resolution crystal structures of recombinant human renin in complex with… · 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 P00797
- Elsewhere: RCSB PDB 1HRN · PDBe 1HRN · UniProt P00797
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