MolNFT v1 · #37450 · protein
Ketopiperazine-based renin inhibitors: optimization of the C ring
2G1R: “Ketopiperazine-based renin inhibitors: optimization of the C ring”. X-ray diffraction, 2 ligands (3IG, NAG), 4 pockets (best druggability 0.76). MolNFT v1 #37450 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2G1R
- Type
- protein
- Length
- 666 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
- 3IG, NAG
- Pockets
- 4 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Renin (EC 3.4.23.15) | protein | 333 | 16% helix, 45% strand | P00797 |
Ligands and binding sites
- 3IG · N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl}acetamide · 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
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 626 | 0.76 | 0.82 | 60 | 3IG |
| 2 | 490 | 0.73 | 0.82 | 55 | 3IG |
| 3 | 96 | 0.38 | 0.76 | 23 | empty |
| 4 | 50 | 0.30 | 0.77 | 15 | empty |
Modifications
Observed in the structure: 6 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 2G1R · Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring · the same entry in another collection · chain B against B, 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 2G1R · PDBe 2G1R · UniProt P00797
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