MolNFT v1 · #37451 · protein

Ketopiperazine-based renin inhibitors: optimization of the C ring

2G1S: “Ketopiperazine-based renin inhibitors: optimization of the C ring”. X-ray diffraction, 2 ligands (4IG, NAG), 3 pockets (best druggability 0.76). MolNFT v1 #37451 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2G1S
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: 4IG, NAG
Pockets: 3 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 16% helix, 44% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Renin (EC 3.4.23.15)	protein	333	16% helix, 44% strand	P00797

Ligands and binding sites

4IG · (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2H-1,4-benzoxazin-3(4H)-one · 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

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	634	0.76	0.82	64	4IG
2	599	0.74	0.81	76	4IG
3	56	0.34	0.78	15	empty

Modifications

Observed in the structure: 6 disulfide, 2 glycan (disulfide, N-glycosylation).

Compared structures

2G1S · Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring · 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 2G1S · PDBe 2G1S · UniProt P00797

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.