Receptor
PDB id Resolution Class Description Source Keywords
2YBE 2 Å EC: 2.7.2.3 THE STRUCTURE OF THE FULLY CLOSED CONFORMATION OF HUMAN PGK IN COMPLEX WITH L-ADP, 3PG AND THE TSA ALUMINIUM T ETRAFLUORIDE AT 2.0 A RESOLUTION HOMO SAPIENS TRANSFERASE L-NUCLEOSIDE ANALOGUES GLYCOLYSIS NUCLEOTIDE
Ref.: INTERACTION OF HUMAN 3-PHOSPHOGLYCERATE KINASE WITH ITS TWO SUBSTRATES: IS SUBSTRATE ANTAGONISM A KINETIC ADVANTAGE? J.MOL.BIOL. V. 409 742 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1418;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
LA8 ALF 3PG A:1419;
 Valid;
 none;
 submit data
n/a n/a
MG A:1417;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4O33 2.1 Å EC: 2.7.2.3 CRYSTAL STRUCTURE OF HUMAN PGK1 3PG AND TERAZOSIN(TZN) TERNA HOMO SAPIENS ENZYME-DRUG COMPLEX TRANSFERASE-TRANSFERASE ACTIVITOR COMPLTRANSFERASE-TRANSFERASE ACTIVATOR COMPLEX
Ref.: TERAZOSIN ACTIVATES PGK1 AND HSP90 TO PROMOTE STRES RESISTANCE. NAT.CHEM.BIOL. V. 11 19 2015
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5O7D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 2WZC - ALF ADP 3PG n/a n/a
3 5M3U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
5 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
7 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
8 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
10 5M1R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 2ZGV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 2WZB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 1VJD Kd = 0.286 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
14 3C3C - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
15 5MXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 2WZD - AF3 ADP 3PG n/a n/a
18 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
19 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
20 2YBE - LA8 ALF 3PG n/a n/a
21 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
22 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
23 5M6Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1QPG - MAP C10 H16 Mg N6 O12 P3 c1nc(c2c(n....
2 3PGK - 3PG C3 H7 O7 P C([C@H](C(....
3 5O7D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 2WZC - ALF ADP 3PG n/a n/a
5 5M3U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
7 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
9 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
10 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
12 5M1R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 2ZGV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 2WZB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 1VJD Kd = 0.286 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 3C3C - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
17 5MXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 2WZD - AF3 ADP 3PG n/a n/a
20 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
21 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
22 2YBE - LA8 ALF 3PG n/a n/a
23 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
24 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
25 5M6Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
26 2P9T - 3PG C3 H7 O7 P C([C@H](C(....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 13PK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 16PK - BIS C15 H22 F4 N5 O12 P3 c1nc(c2c(n....
3 1QPG - MAP C10 H16 Mg N6 O12 P3 c1nc(c2c(n....
4 3PGK - 3PG C3 H7 O7 P C([C@H](C(....
5 2CUN - 3PG C3 H7 O7 P C([C@H](C(....
6 5O7D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2WZC - ALF ADP 3PG n/a n/a
8 5M3U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
12 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
13 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
15 5M1R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 2ZGV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 2WZB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 1VJD Kd = 0.286 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 3C3C - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
20 5MXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
22 2WZD - AF3 ADP 3PG n/a n/a
23 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
24 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
25 2YBE - LA8 ALF 3PG n/a n/a
26 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
27 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
28 5M6Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 2P9T - 3PG C3 H7 O7 P C([C@H](C(....
30 6HXE - 3PG C3 H7 O7 P C([C@H](C(....
31 1VPE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
32 1PHP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 3ZLB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LA8 ALF 3PG; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: LA8 ALF 3PG; Similar ligands found: 3
No: Ligand Similarity coefficient
1 LA8 ALF 3PG 0.9997
2 ALF ADP 3PG 0.8820
3 AF3 ADP 3PG 0.8730
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4O33; Ligand: TZN; 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: 4o33.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4O33; Ligand: 3PG; 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: 4o33.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
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