Receptor
PDB id Resolution Class Description Source Keywords
6BFO 1.54 Å EC: 3.4.22.56 CASPASE-3 MUTANT- T245D HOMO SAPIENS ALLOSTERIC REGULATION; APOPTOSIS; BIOPHYSICS; CASPASE; COMPUBIOLOGY; X-RAY CRYSTALLOGRAPHY; FLUORESCENCE; MOLECULAR DYNPROTEIN EVOLUTION APOPTOSIS APOPTOSIS-INHIBITOR COMPLEX
Ref.: MODIFICATIONS TO A COMMON PHOSPHORYLATION NETWORK P INDIVIDUALIZED CONTROL IN CASPASES. J. BIOL. CHEM. V. 293 5447 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA B:302;
A:201;
A:204;
B:306;
B:304;
B:303;
B:301;
A:203;
B:307;
B:305;
A:202;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
AZI A:205;
A:206;
Invalid;
Invalid;
none;
none;
submit data
42.02 N3 [N-]=...
ACE ASP GLU VAL ASP 0QE D:1;
Valid;
none;
submit data
515.496 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BFO 1.54 Å EC: 3.4.22.56 CASPASE-3 MUTANT- T245D HOMO SAPIENS ALLOSTERIC REGULATION; APOPTOSIS; BIOPHYSICS; CASPASE; COMPUBIOLOGY; X-RAY CRYSTALLOGRAPHY; FLUORESCENCE; MOLECULAR DYNPROTEIN EVOLUTION APOPTOSIS APOPTOSIS-INHIBITOR COMPLEX
Ref.: MODIFICATIONS TO A COMMON PHOSPHORYLATION NETWORK P INDIVIDUALIZED CONTROL IN CASPASES. J. BIOL. CHEM. V. 293 5447 2018
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6BFO - ACE ASP GLU VAL ASP 0QE n/a n/a
2 6BGQ - ACE ASP GLU VAL ASP 0QE n/a n/a
3 6BG0 - ACE ASP GLU VAL ASP 0QE n/a n/a
4 6BDV - ACE ASP GLU VAL ASP 0QE n/a n/a
5 6BGS - ACE ASP GLU VAL ASP 0QE n/a n/a
6 6BH9 - ACE ASP GLU VAL ASP 0QE n/a n/a
7 6BFK - ACE ASP GLU VAL ASP 0QE n/a n/a
8 6BG4 - ACE ASP GLU VAL ASP 0QE n/a n/a
9 6BFL - ACE ASP GLU VAL ASP 0QE n/a n/a
10 6BGK - ACE ASP GLU VAL ASP 0QE n/a n/a
11 6BFJ - ACE ASP GLU VAL ASP 0QE n/a n/a
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6BFO - ACE ASP GLU VAL ASP 0QE n/a n/a
2 6BGQ - ACE ASP GLU VAL ASP 0QE n/a n/a
3 6BG0 - ACE ASP GLU VAL ASP 0QE n/a n/a
4 6BDV - ACE ASP GLU VAL ASP 0QE n/a n/a
5 6BGS - ACE ASP GLU VAL ASP 0QE n/a n/a
6 6BH9 - ACE ASP GLU VAL ASP 0QE n/a n/a
7 6BFK - ACE ASP GLU VAL ASP 0QE n/a n/a
8 6BG4 - ACE ASP GLU VAL ASP 0QE n/a n/a
9 6BFL - ACE ASP GLU VAL ASP 0QE n/a n/a
10 6BGK - ACE ASP GLU VAL ASP 0QE n/a n/a
11 6BFJ - ACE ASP GLU VAL ASP 0QE n/a n/a
12 1NME - 159 C9 H11 N O5 S2 c1cc(c(cc1....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2QL5 Ki = 8 nM GLN GLY HIS GLY GLU n/a n/a
2 2QL7 Ki = 550 nM GLN GLY HIS GLY GLU n/a n/a
3 2QLB Ki = 1300 nM GLN GLY HIS GLY GLU n/a n/a
4 6BFO - ACE ASP GLU VAL ASP 0QE n/a n/a
5 6BGQ - ACE ASP GLU VAL ASP 0QE n/a n/a
6 6BG0 - ACE ASP GLU VAL ASP 0QE n/a n/a
7 6BDV - ACE ASP GLU VAL ASP 0QE n/a n/a
8 6BGS - ACE ASP GLU VAL ASP 0QE n/a n/a
9 6BH9 - ACE ASP GLU VAL ASP 0QE n/a n/a
10 6BFK - ACE ASP GLU VAL ASP 0QE n/a n/a
11 6BG4 - ACE ASP GLU VAL ASP 0QE n/a n/a
12 6BFL - ACE ASP GLU VAL ASP 0QE n/a n/a
13 6BGK - ACE ASP GLU VAL ASP 0QE n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE ASP GLU VAL ASP 0QE; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ASP GLU VAL ASP 0QE 1 1
2 ACE ASP GLU VAL ASP ASP GLU VAL ASP 0.681159 0.925
3 ACE ASP GLU VAL ASP 0QE DTT 0.630952 0.754717
4 ACE MET GLU GLU VAL ASP 0.578947 0.782609
5 ALA GLU ASP ASP VAL GLU 0.546667 0.857143
6 ACE ASP GLU 0.53125 0.8
7 ACE THR GLU ASP VAL VAL CYS CYS 0.529412 0.822222
8 ASP THR GLU MET GLU GLU VAL ASP 0.470588 0.729167
9 ACE MET GLU GLU VAL PHE 0.466667 0.714286
10 PRO THR VAL GLU GLU VAL ASP 0.461538 0.685185
11 ACE VAL GLU ILE ASA 0.457831 0.809524
12 ACE ASP LEU GLN THR SER ILE 0.446809 0.791667
13 ASN ASN LEU GLN ASP GLY THR GLU VAL 0.441558 0.782609
14 ARG GLU ASP GLN GLU THR ALA VAL 0.43617 0.840909
15 ALA SER ASN GLU ASP MET GLU THR MET 0.43299 0.730769
16 GLU GLU ILE ASP VAL VAL SER VAL 0.421053 0.734694
17 ACE ILE GLU SER THR GLU ILE 0.420455 0.75
18 GLY ASP GLU GLU THR GLY GLU 0.414894 0.729167
19 ALA ILE GLU THR ASA 0.413793 0.8
20 ACE MET LEU SER VAL GLU GLU GLU GLY 0.412371 0.711538
21 ALA SER ASN GLU ASN MET GLU THR MET 0.40625 0.730769
22 GLY SER LYS MET GLU GLU VAL ASP 0.4 0.672727
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE ASP GLU VAL ASP 0QE; Similar ligands found: 1
No: Ligand Similarity coefficient
1 ACE ASP GLU VAL ASP 0.9796
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6BFO; Ligand: ACE ASP GLU VAL ASP 0QE; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 6bfo.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 3R5J ACE ALA ASP VAL ALA ASA 49.375
2 3R5J ACE ALA ASP VAL ALA ASA 49.375
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