MolNFT v1 · #106509 · protein
Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl) CARBAMOYL)BENZYL)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin- 2(1H)-iminium
4S1G: “Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)…”. X-ray diffraction, 2 ligands (43T, NAG), 7 pockets (best druggability 0.81). MolNFT v1 #106509 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4S1G
- Type
- protein
- Length
- 677 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
- 43T, NAG
- Pockets
- 7 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 16% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Renin (EC 3.4.23.15) | protein | 339 | 15% helix, 45% strand | P00797 |
| B | Renin (EC 3.4.23.15) | protein | 338 | 16% helix, 45% strand | P00797 |
Ligands and binding sites
- 43T · 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide · 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
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 544 | 0.81 | 0.87 | 68 | empty |
| 2 | 594 | 0.77 | 0.83 | 50 | 43T |
| 3 | 525 | 0.74 | 0.82 | 49 | 43T |
| 4 | 246 | 0.59 | 0.80 | 35 | empty |
| 5 | 268 | 0.54 | 0.76 | 34 | empty |
Interfaces
1 interface between chains.
- A–B · 1002 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 4S1G · Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl… · 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 4S1G · PDBe 4S1G · UniProt P00797
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