MolNFT v1 · #105095 · protein

Caspase-3 F128AV266H

4QUI: “Caspase-3 F128AV266H”. X-ray diffraction, 3 ligands (ACE, 0QE, CL), 1 pocket (best druggability 0.83). MolNFT v1 #105095 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4QUI
Type: protein
Length: 505 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Caspase-3; ACE-asp-glu-val-asp-chloromethylketone inhibitor
EC: 3.4.22.56
UniProt: P42574
Ligands: ACE, 0QE, CL
Pockets: 1 · best druggability 0.83

Structure

x-ray diffraction · 3 distinct chains · 28% helix, 26% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Caspase-3 (EC 3.4.22.56)	protein	248	28% helix, 25% strand	P42574
B	Caspase-3 (EC 3.4.22.56)	protein	249	28% helix, 25% strand	P42574
D, C	ACE-asp-glu-val-asp-chloromethylketone inhibitor	protein	4	0% helix, 50% strand	—

Ligands and binding sites

ACE · Acetyl group · ligand · 2 copies · chains A, D, B, C
0QE · Chloromethane · ion · 2 copies · chains A, D, B, C
CL · Chloride ion · ion · 2 copies · chains A, B
DTT · 2,3-dihydroxy-1,4-dithiobutane · additive · 2 copies · chains A, B, D, C

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	514	0.83	0.89	48	DTT

Interfaces

5 interfaces between chains.

A–B · 647 Å² buried · 6 hydrogen bonds · protein-protein
B–C · 466 Å² buried · 14 hydrogen bonds · protein-protein
A–D · 465 Å² buried · 14 hydrogen bonds · protein-protein
A–C · 46 Å² buried · 0 hydrogen bonds · protein-protein
B–D · 32 Å² buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

4QUI · Caspase-3 F128AV266H · 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 0.95

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 4QUI · PDBe 4QUI · UniProt P42574

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