MolNFT v1 · #21831 · protein

The 3-D structure of mouse submaxillary renin complexed with a decapeptide inhibitor ch-66 based on the 4-16 fragment of rat angiotensinogen

1SMR: “The 3-D structure of mouse submaxillary renin complexed with a decapeptide inhibitor ch-66 based on the 4-16…”. X-ray diffraction, 1 ligand (PIV), 8 pockets (best druggability 0.42). MolNFT v1 #21831 on GenesisL1: 3D structure…

PDB: 1SMR
Type: protein
Length: 1,356 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Renin; Inhibitor ch-66
EC: 3.4.23.15
UniProt: P00796
Ligands: PIV
Pockets: 8 · best druggability 0.42

Structure

x-ray diffraction · 2 distinct chains · 16% helix, 47% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, E, G	Renin (EC 3.4.23.15)	protein	331	16% helix, 47% strand	P00796
B, D, F, H	Inhibitor ch-66	protein	8	0% helix, 38% strand	—

Ligands and binding sites

PIV · Pivalic acid · ligand · 4 copies · chains A, B, C, D, E, F, G, H

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

Pockets

8 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	157	0.42	0.74	27	PIV
2	144	0.42	0.75	28	PIV
3	150	0.42	0.74	26	PIV
4	141	0.39	0.73	26	PIV
5	69	0.36	0.77	13	empty

Interfaces

4 interfaces between chains.

E–F · 1022 Å² buried · 17 hydrogen bonds · protein-protein
G–H · 1021 Å² buried · 17 hydrogen bonds · protein-protein
C–D · 1014 Å² buried · 17 hydrogen bonds · protein-protein
A–B · 1013 Å² buried · 17 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 12 disulfide, 4 covalent, 4 modified (disulfide, covalent ligand, nonstandard).

Compared structures

1SMR · The 3-d structure of mouse submaxillary renin complexed with a decapeptide inhibitor… · the same entry in another collection · chain H against H, TM-score 1.00
P00796 · AlphaFold monomer V2.0 prediction for renin-2 (P00796) · a predicted model of the same protein · chain A against A, TM-score 0.96

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 P00796
Elsewhere: RCSB PDB 1SMR · PDBe 1SMR · UniProt P00796

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