MolNFT v1 · #40250 · protein

Crystal structure of human renin complexed with inhibitor

2IL2: “Crystal structure of human renin complexed with inhibitor”. X-ray diffraction, 1 ligand (LIX), 5 pockets (best druggability 0.82). MolNFT v1 #40250 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2IL2
Type: protein
Length: 676 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: LIX
Pockets: 5 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 45% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Renin (EC 3.4.23.15)	protein	338	14% helix, 45% strand	P00797

Ligands and binding sites

LIX · N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]naphthalene-2-sulfonamide · ligand · 2 copies · chains A, B
CIT · Citric acid · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	820	0.82	0.85	93	empty
2	648	0.75	0.81	62	LIX
3	541	0.74	0.82	53	LIX
4	228	0.62	0.82	35	empty
5	168	0.44	0.75	26	empty

Interfaces

1 interface between chains.

A–B · 1160 Å² buried · 17 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

2IL2 · Crystal Structure of Human Renin Complexed with Inhibitor · 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 2IL2 · PDBe 2IL2 · UniProt P00797

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