Research workbench
Human renin in complex with remikiren
Analyse Human renin in complex with remikiren in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3D91
- Type
- protein
- Length
- 671 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Renin
- EC
- 3.4.23.15
- UniProt
- P00797
- Ligands
- REM
- Pockets
- 5 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 14% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Renin (EC 3.4.23.15) | protein | 334 | 16% helix, 46% strand | P00797 |
| B | Renin (EC 3.4.23.15) | protein | 337 | 13% helix, 42% strand | P00797 |
Ligands and binding sites
- REM · Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide · ligand · 2 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 377 | 0.76 | 0.86 | 45 | REM, DMS |
| 2 | 375 | 0.75 | 0.85 | 43 | REM, DMS |
| 3 | 107 | 0.55 | 0.84 | 26 | empty |
| 4 | 74 | 0.42 | 0.80 | 17 | empty |
| 5 | 61 | 0.33 | 0.77 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 789 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 3D91 · Human renin in complex with remikiren · 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 3D91 · PDBe 3D91 · UniProt P00797
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