Receptor
PDB id Resolution Class Description Source Keywords
3QV9 2.1 Å EC: 2.7.1.40 CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI PYRUVATE KINASE(TCPYK COMPLEX WITH PONCEAU S. TRYPANOSOMA CRUZI PYRUVATE KINASE GLYCOLYSIS TIM BARREL SUGAR KINASE ADP/ABINDING CYTOSOL TRANSFERASE
Ref.: THE TRYPANOCIDAL DRUG SURAMIN AND OTHER TRYPAN BLUE ARE INHIBITORS OF PYRUVATE KINASES AND BIND TO THE SITE. J.BIOL.CHEM. V. 286 31232 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:500;
B:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
PO4 A:501;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
QV7 B:501;
Valid;
none;
submit data
672.641 C22 H16 N4 O13 S4 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QV9 2.1 Å EC: 2.7.1.40 CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI PYRUVATE KINASE(TCPYK COMPLEX WITH PONCEAU S. TRYPANOSOMA CRUZI PYRUVATE KINASE GLYCOLYSIS TIM BARREL SUGAR KINASE ADP/ABINDING CYTOSOL TRANSFERASE
Ref.: THE TRYPANOCIDAL DRUG SURAMIN AND OTHER TRYPAN BLUE ARE INHIBITORS OF PYRUVATE KINASES AND BIND TO THE SITE. J.BIOL.CHEM. V. 286 31232 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3QV9 - QV7 C22 H16 N4 O13 S4 c1cc(ccc1/....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3QV9 - QV7 C22 H16 N4 O13 S4 c1cc(ccc1/....
2 3HQP - FDP C6 H14 O12 P2 C([C@@H]1[....
3 3QV8 - S62 C7 H5 N O6 S3 c1cc2c(cc1....
4 3PP7 - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
5 4KCV - FDP C6 H14 O12 P2 C([C@@H]1[....
6 4KCT - PYR C3 H4 O3 CC(=O)C(=O....
7 4HYW - FDP C6 H14 O12 P2 C([C@@H]1[....
8 4KCU - MLT C4 H6 O5 C([C@H](C(....
9 4HYV - PEP C3 H5 O6 P C=C(C(=O)O....
10 4KCW - OXL C2 O4 C(=O)(C(=O....
50% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6NU5 - OXL C2 O4 C(=O)(C(=O....
2 3BJF - FBP C6 H14 O12 P2 C([C@@H]1[....
3 6B6U - OXL C2 O4 C(=O)(C(=O....
4 4QG8 - MLI C3 H2 O4 C(C(=O)[O-....
5 6WP3 - OXL C2 O4 C(=O)(C(=O....
6 4JPG - 1OX C16 H12 N4 O c1ccc2c(c1....
7 4G1N - NZT C24 H22 N6 O3 S c1cc2cccnc....
8 6V74 Kd = 27 uM ASN C4 H8 N2 O3 C([C@@H](C....
9 1A49 - OXL C2 O4 C(=O)(C(=O....
10 2G50 - PYR C3 H4 O3 CC(=O)C(=O....
11 6WP5 Kd = 1 uM FBP C6 H14 O12 P2 C([C@@H]1[....
12 6GG4 - PHE C9 H11 N O2 c1ccc(cc1)....
13 6WP6 - OXL C2 O4 C(=O)(C(=O....
14 5X1V - FBP C6 H14 O12 P2 C([C@@H]1[....
15 6WP4 - OXL C2 O4 C(=O)(C(=O....
16 6NU1 - CYS C3 H7 N O2 S C([C@@H](C....
17 3N25 - PRO C5 H9 N O2 C1C[C@H](N....
18 1A5U - OXL C2 O4 C(=O)(C(=O....
19 6NUB - SER C3 H7 N O3 C([C@@H](C....
20 6QXL - G6P C6 H13 O9 P C([C@@H]1[....
21 5WSC - G6P C6 H13 O9 P C([C@@H]1[....
22 5WSB - G6P C6 H13 O9 P C([C@@H]1[....
23 5WS9 - OXL C2 O4 C(=O)(C(=O....
24 3QV9 - QV7 C22 H16 N4 O13 S4 c1cc(ccc1/....
25 6ECH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
26 6ECK - FBP C6 H14 O12 P2 C([C@@H]1[....
27 4IP7 - FBP C6 H14 O12 P2 C([C@@H]1[....
28 4IMA - FLC C6 H5 O7 C(C(=O)[O-....
29 6NN4 - PEP C3 H5 O6 P C=C(C(=O)O....
30 3HQP - FDP C6 H14 O12 P2 C([C@@H]1[....
31 3QV8 - S62 C7 H5 N O6 S3 c1cc2c(cc1....
32 3PP7 - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
33 4KCV - FDP C6 H14 O12 P2 C([C@@H]1[....
34 4KCT - PYR C3 H4 O3 CC(=O)C(=O....
35 4HYW - FDP C6 H14 O12 P2 C([C@@H]1[....
36 4KCU - MLT C4 H6 O5 C([C@H](C(....
37 4HYV - PEP C3 H5 O6 P C=C(C(=O)O....
38 4KCW - OXL C2 O4 C(=O)(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QV7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 QV7 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: QV7; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QV9; Ligand: QV7; 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: 3qv9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3QV9; Ligand: QV7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3qv9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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