MolNFT v1 · #40248 · protein

Crystal structure of human renin complexed with inhibitors

2IKU: “Crystal structure of human renin complexed with inhibitors”. X-ray diffraction, 1 ligand (LIY), 6 pockets (best druggability 0.82). MolNFT v1 #40248 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2IKU
Type: protein
Length: 674 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: LIY
Pockets: 6 · best druggability 0.82

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	337	16% helix, 45% strand	P00797

Ligands and binding sites

LIY · 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine · ligand · 2 copies · chains A, B

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

Pockets

6 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	791	0.82	0.85	91	empty
2	623	0.76	0.82	59	LIY
3	530	0.74	0.82	49	LIY
4	243	0.62	0.82	41	empty
5	160	0.44	0.75	26	empty

Interfaces

1 interface between chains.

A–B · 1193 Å² buried · 24 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

2IKU · Crystal Structure of Human Renin Complexed with Inhibitors · 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 2IKU · PDBe 2IKU · UniProt P00797

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