MolNFT v1 · #64561 · protein
Design and preparation of potent, non-peptidic, bioavailable renin inhibitors
3G70: “Design and preparation of potent, non-peptidic, bioavailable renin inhibitors”. X-ray diffraction, 2 ligands (A5T, NAG), 3 pockets (best druggability 0.75). MolNFT v1 #64561 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3G70
- 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
- A5T, NAG
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 15% helix, 45% 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 | 15% helix, 45% strand | P00797 |
Ligands and binding sites
- A5T · (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 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
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 798 | 0.75 | 0.79 | 67 | A5T, DMS |
| 2 | 750 | 0.75 | 0.79 | 52 | A5T, DMS |
| 3 | 65 | 0.42 | 0.81 | 18 | empty |
Modifications
Observed in the structure: 5 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 3G70 · Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors · 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 3G70 · PDBe 3G70 · UniProt P00797
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