Research workbench
Crystal structure of human renin complexed with inhibitor
Analyse Crystal structure of human renin complexed with inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2IKO
- Type
- protein
- Length
- 670 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
- 7IG
- Pockets
- 5 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 15% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Renin (EC 3.4.23.15) | protein | 338 | 15% helix, 45% strand | P00797 |
| B | Renin (EC 3.4.23.15) | protein | 332 | 14% helix, 43% strand | P00797 |
Ligands and binding sites
- 7IG · 5-{4-[(3,5-difluorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine · ligand · chains A
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 | 769 | 0.81 | 0.85 | 96 | empty |
| 2 | 653 | 0.76 | 0.82 | 66 | 7IG |
| 3 | 277 | 0.65 | 0.82 | 41 | empty |
| 4 | 416 | 0.61 | 0.76 | 42 | empty |
| 5 | 167 | 0.43 | 0.74 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 1169 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 2IKO · Crystal Structure of Human Renin Complexed with Inhibitor · 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 2IKO · PDBe 2IKO · UniProt P00797
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