Receptor
PDB id Resolution Class Description Source Keywords
1K3T 1.95 Å EC: 1.2.1.12 STRUCTURE OF GLYCOSOMAL GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE FROM TRYPANOSOMA CRUZI COMPLEXED WITH C HALEPIN, A COUMARIN DERIVATIVE INHIBITOR TRYPANOSOMA CRUZI APO-PROTEIN GGAPDH-CHALEPIN COMPLEX GLYCOSOME TRYPANOSOMA CRUZI OXIDOREDUCTASE
Ref.: STRUCTURE OF TRYPANOSOMA CRUZI GLYCOSOMAL GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE COMPLEXED WITH CHALEPIN, A NATURAL PRODUCT INHIBITOR, AT 1.95 A RESOLUTION. FEBS LETT. V. 520 13 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BRZ C:960;
Valid;
none;
ic50 = 64 uM
314.376 C19 H22 O4 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1K3T 1.95 Å EC: 1.2.1.12 STRUCTURE OF GLYCOSOMAL GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE FROM TRYPANOSOMA CRUZI COMPLEXED WITH C HALEPIN, A COUMARIN DERIVATIVE INHIBITOR TRYPANOSOMA CRUZI APO-PROTEIN GGAPDH-CHALEPIN COMPLEX GLYCOSOME TRYPANOSOMA CRUZI OXIDOREDUCTASE
Ref.: STRUCTURE OF TRYPANOSOMA CRUZI GLYCOSOMAL GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE COMPLEXED WITH CHALEPIN, A NATURAL PRODUCT INHIBITOR, AT 1.95 A RESOLUTION. FEBS LETT. V. 520 13 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1K3T ic50 = 64 uM BRZ C19 H22 O4 CC(C)(C=C)....
2 1ML3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1K3T ic50 = 64 uM BRZ C19 H22 O4 CC(C)(C=C)....
50% Homology Family (59)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1CER - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1HDG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 5JYE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 5JY6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 4QX6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 3V1Y - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 5C7O - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 3H9E - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 3PFW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 1SZJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
11 1DSS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 2D2I - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 3L4S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 3LVF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 3LC1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 3K73 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
17 3KSD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 3HQ4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 3K9Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
20 3KV3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 1K3T ic50 = 64 uM BRZ C19 H22 O4 CC(C)(C=C)....
22 1ML3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 6GFR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 6GFP - MLI C3 H2 O4 C(C(=O)[O-....
25 5LD5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 3B20 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
27 4O59 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
28 1J0X Kd = 0.01 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
29 1ZNQ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
30 1U8F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 4WNI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 4WNC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 4O63 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 5UR0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 6ITE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 6FZH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
37 4Z0H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 2DBV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
39 4DBV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
40 1DBV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 3DBV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
42 1NQA - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
43 3CMC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
44 1NQO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 1NPT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 1GD1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 1NQ5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
48 2B4R - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
49 2B4T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 2PKR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
51 1RM3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
52 1RM5 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
53 1RM4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
54 3CIF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
55 1VSV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 1GAD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
57 1DC6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
58 1GAE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 5ZA0 - TRE C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BRZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BRZ 1 1
2 LX8 0.671233 0.906977
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1K3T; Ligand: BRZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1k3t.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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