MolNFT v1 · #37459 · protein

Ketopiperazine-based renin inhibitors: optimization of the "C" ring

2G22: “Ketopiperazine-based renin inhibitors: optimization of the "C" ring”. X-ray diffraction, 2 ligands (6IG, NAG), 3 pockets (best druggability 0.77). MolNFT v1 #37459 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2G22
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: 6IG, NAG
Pockets: 3 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 15% helix, 44% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Renin (EC 3.4.23.15)	protein	333	15% helix, 44% strand	P00797

Ligands and binding sites

6IG · 6-ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]-N~4~-(2-phenylethyl)pyrimidine-2,4-diamine · 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	666	0.77	0.82	65	6IG
2	541	0.75	0.82	48	6IG
3	97	0.36	0.75	23	empty

Modifications

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

Compared structures

2G22 · 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 2G22 · PDBe 2G22 · UniProt P00797

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