MolNFT v1 · #144016 · protein

Caspase-3 mutant - S150E

6BGR: “Caspase-3 mutant - S150E”. X-ray diffraction, 3 ligands (ACE, AZI, 0QE). MolNFT v1 #144016 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6BGR
Type: protein
Length: 243 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Caspase-3; Ac-asp-glu-val-asp-cmk
EC: 3.4.22.56
UniProt: P42574
Ligands: ACE, AZI, 0QE

Structure

x-ray diffraction · 3 distinct chains · 29% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Caspase-3 (EC 3.4.22.56)	protein	146	27% helix, 28% strand	P42574
B	Caspase-3 (EC 3.4.22.56)	protein	93	33% helix, 19% strand	P42574
C	Ac-asp-glu-val-asp-cmk	protein	4	0% helix, 50% strand	—

Ligands and binding sites

ACE · Acetyl group · ligand · chains B, C
AZI · Azide ion · ion · 4 copies · chains A, B
0QE · Chloromethane · ion · chains A, B, C

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

Interfaces

3 interfaces between chains.

A–B · 2192 Å² buried · 33 hydrogen bonds · protein-protein
B–C · 405 Å² buried · 9 hydrogen bonds · protein-protein
A–C · 215 Å² buried · 3 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

6BGR · Caspase-3 Mutant - S150E · the same entry in another collection · chain A against A, TM-score 1.00
P42574 · AlphaFold monomer V2.0 prediction for caspase-3 (P42574) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P42574
Elsewhere: RCSB PDB 6BGR · PDBe 6BGR · UniProt P42574

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