Receptor
PDB id Resolution Class Description Source Keywords
5ZAB 2.15 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF CF3-AEQUORIN AEQUOREA VICTORIA SEMI-SYNTHETIC AEQUORIN LUMINESCENT PROTEIN
Ref.: SLOW LUMINESCENCE KINETICS OF SEMI-SYNTHETIC AEQUOR EXPRESSION, PURIFICATION AND STRUCTURE DETERMINATIO CF3-AEQUORIN. J. BIOCHEM. V. 164 247 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9A3 L:201;
I:201;
B:201;
F:201;
J:201;
N:201;
K:201;
A:201;
D:201;
P:201;
H:201;
M:201;
C:201;
G:201;
O:201;
E:201;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
507.461 C27 H20 F3 N3 O4 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UHK 1.6 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF N-AEQUORIN AEQUOREA VICTORIA 4 EF-HAND MOTIF COMPLEX LUMINESCENT PROTEIN
Ref.: THE CRYSTAL STRUCTURES OF SEMI-SYNTHETIC AEQUORINS PROTEIN SCI. V. 14 409 2005
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 1UHH - CZP C25 H27 N3 O5 c1cc(ccc1C....
2 5ZAB - 9A3 C27 H20 F3 N3 O4 c1ccc(cc1)....
3 1UHJ - CZB C26 H22 Br N3 O4 c1ccc(cc1)....
4 1UHK - CZN C30 H25 N3 O4 c1ccc(cc1)....
5 1EJ3 - CZH C26 H21 N3 O5 c1ccc(cc1)....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1UHH - CZP C25 H27 N3 O5 c1cc(ccc1C....
2 5ZAB - 9A3 C27 H20 F3 N3 O4 c1ccc(cc1)....
3 1UHJ - CZB C26 H22 Br N3 O4 c1ccc(cc1)....
4 1UHK - CZN C30 H25 N3 O4 c1ccc(cc1)....
5 1EJ3 - CZH C26 H21 N3 O5 c1ccc(cc1)....
6 3KPX - CZH C26 H21 N3 O5 c1ccc(cc1)....
7 1JF0 - CZH C26 H21 N3 O5 c1ccc(cc1)....
8 1JF2 - CZH C26 H21 N3 O5 c1ccc(cc1)....
9 4N1F - CZH C26 H21 N3 O5 c1ccc(cc1)....
10 1EL4 - CTZ C26 H21 N3 O4 c1ccc(cc1)....
11 2F8P - CEI C25 H21 N3 O3 c1ccc(cc1)....
12 1QV0 - CZH C26 H21 N3 O5 c1ccc(cc1)....
13 4N1G - CEI C25 H21 N3 O3 c1ccc(cc1)....
14 1QV1 - CZH C26 H21 N3 O5 c1ccc(cc1)....
15 1S36 - CEI C25 H21 N3 O3 c1ccc(cc1)....
16 1SL9 - CZH C26 H21 N3 O5 c1ccc(cc1)....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1UHH - CZP C25 H27 N3 O5 c1cc(ccc1C....
2 5ZAB - 9A3 C27 H20 F3 N3 O4 c1ccc(cc1)....
3 1UHJ - CZB C26 H22 Br N3 O4 c1ccc(cc1)....
4 1UHK - CZN C30 H25 N3 O4 c1ccc(cc1)....
5 1EJ3 - CZH C26 H21 N3 O5 c1ccc(cc1)....
6 3KPX - CZH C26 H21 N3 O5 c1ccc(cc1)....
7 1JF0 - CZH C26 H21 N3 O5 c1ccc(cc1)....
8 1JF2 - CZH C26 H21 N3 O5 c1ccc(cc1)....
9 4N1F - CZH C26 H21 N3 O5 c1ccc(cc1)....
10 1EL4 - CTZ C26 H21 N3 O4 c1ccc(cc1)....
11 2F8P - CEI C25 H21 N3 O3 c1ccc(cc1)....
12 1QV0 - CZH C26 H21 N3 O5 c1ccc(cc1)....
13 4N1G - CEI C25 H21 N3 O3 c1ccc(cc1)....
14 1QV1 - CZH C26 H21 N3 O5 c1ccc(cc1)....
15 1S36 - CEI C25 H21 N3 O3 c1ccc(cc1)....
16 1SL9 - CZH C26 H21 N3 O5 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9A3; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 9A3 1 1
2 CZH 0.846154 0.9375
3 CTZ 0.617977 0.830769
Similar Ligands (3D)
Ligand no: 1; Ligand: 9A3; Similar ligands found: 3
No: Ligand Similarity coefficient
1 CZN 0.9553
2 CZB 0.9520
3 CZP 0.9085
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UHK; Ligand: CZN; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1uhk.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 D10 3.14136
2 6LM1 OCT 3.14136
Pocket No.: 2; Query (leader) PDB : 1UHK; Ligand: CZN; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 1uhk.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 3.14136
2 6LM1 D10 3.14136
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