Receptor
PDB id Resolution Class Description Source Keywords
3PGK 2.5 Å EC: 2.7.2.3 THE STRUCTURE OF YEAST PHOSPHOGLYCERATE KINASE AT 0.25 NM RE SACCHAROMYCES CEREVISIAE PHOSPHOTRANSFERASE(CARBOXYL AS ACCEPTOR) TRANSFERASE
Ref.: SEQUENCE AND STRUCTURE OF YEAST PHOSPHOGLYCERATE KI EMBO J. V. 1 1635 1982
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3PG A:418;
Valid;
none;
submit data
186.057 C3 H7 O7 P C([C@...
ATP A:417;
Invalid;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
MG A:416;
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
1QPG 2.4 Å EC: 2.7.2.3 3-PHOSPHOGLYCERATE KINASE, MUTATION R65Q SACCHAROMYCES CEREVISIAE PHOSPHOTRANSFERASE (CARBOXYL ACCEPTOR) KINASE ACETYLATIONGLYCOLYSIS
Ref.: STRUCTURE OF THE R65Q MUTANT OF YEAST 3-PHOSPHOGLYCERATE KINASE COMPLEXED WITH MG-AMP-PNP AND 3-PHOSPHO-D-GLYCERATE. BIOCHEMISTRY V. 35 4118 1996
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1QPG - MAP C10 H16 Mg N6 O12 P3 c1nc(c2c(n....
2 3PGK - 3PG C3 H7 O7 P C([C@H](C(....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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 2WZC - ALF ADP 3PG n/a n/a
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 2ZGV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 2WZB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 1VJD Kd = 0.286 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 3C3C - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
14 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 2WZD - AF3 ADP 3PG n/a n/a
16 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
17 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
18 2YBE - LA8 ALF 3PG n/a n/a
19 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
20 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
21 2P9T - 3PG C3 H7 O7 P C([C@H](C(....
50% Homology Family (27)
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 2WZC - ALF ADP 3PG n/a n/a
7 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
10 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
11 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 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 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
18 2WZD - AF3 ADP 3PG n/a n/a
19 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
20 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
21 2YBE - LA8 ALF 3PG n/a n/a
22 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
23 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
24 2P9T - 3PG C3 H7 O7 P C([C@H](C(....
25 1VPE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
26 1PHP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 3ZLB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3PG; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 3PG 1 1
2 DEZ 0.575758 0.941176
3 DER 0.575758 0.941176
4 SEP 0.515152 0.74359
5 4TP 0.5 0.780488
6 PA5 0.486486 0.941176
7 R10 0.486486 0.941176
8 DG2 0.485714 0.909091
9 LG6 0.461538 0.941176
10 6PG 0.461538 0.941176
11 HG3 0.451613 0.9375
12 1GP 0.4375 0.852941
13 G3P 0.4375 0.852941
14 PGA 0.433333 0.90625
15 DXP 0.432432 0.911765
16 M2P 0.424242 0.857143
17 G3H 0.411765 0.9375
18 5RP 0.410256 0.837838
19 D5X 0.410256 0.941176
20 5SP 0.410256 0.837838
21 HMS 0.410256 0.837838
22 0V5 0.40625 0.727273
23 PEQ 0.40625 0.727273
24 RES 0.4 0.659574
25 XBP 0.4 0.885714
26 RUB 0.4 0.885714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QPG; Ligand: MAP; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 1qpg.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2IVD ACJ 0.02094 0.40427 1.20482
2 1YY5 FAD 0.00799 0.41313 1.68675
3 1RSG FAD 0.007895 0.41155 1.68675
4 3VOZ 04A 0.04883 0.40355 1.90476
5 5JBE MAL 0.02483 0.4235 2.16867
6 2GMV PEP 0.04057 0.40137 2.16867
7 3LE7 ADE 0.01741 0.42186 2.29885
8 4I9B 1KA 0.009698 0.42588 2.40964
9 4GKY MAN 0.02384 0.40356 2.68199
10 5IDB MAN 0.0041 0.43992 2.8169
11 5IDB BMA 0.0041 0.43992 2.8169
12 1Q9I TEO 0.01313 0.4122 2.89157
13 1QO8 FAD 0.009603 0.40788 4.09639
14 4WCX ALA 0.01944 0.42643 4.33735
15 2X2T GAL NGA 0.0254 0.41113 4.57516
16 5LFV SIA GAL NAG 0.01726 0.41348 4.73186
17 5L9O GOP 0.003705 0.41403 5.22388
18 1H5R G1P 0.01384 0.40929 5.46075
19 1VBO MAN MAN MAN 0.03666 0.4007 6.71141
20 1I1E DM2 0.03587 0.40014 6.74699
21 5KQA GSH 0.007922 0.4341 6.81818
22 4P6G 2FZ 0.01994 0.40533 7.07965
23 4Z24 FAD 0.01036 0.40646 7.46988
24 3CYQ AMU 0.01513 0.41708 7.97101
25 2VVT DGL 0.01705 0.40489 8.27586
26 1JG3 ADN 0.005266 0.41419 9.78723
27 3IWD M2T 0.01938 0.41369 11.2903
28 2UVO NAG 0.008206 0.43887 12.8655
Pocket No.: 2; Query (leader) PDB : 1QPG; Ligand: 3PG; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 1qpg.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PIV 2W4 0.01201 0.40357 1.68675
2 5JFS 6K0 0.04069 0.41273 2.27273
3 2PYU IMP 0.007033 0.42128 9.13242
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