Receptor
PDB id Resolution Class Description Source Keywords
3C39 1.85 Å EC: 2.7.2.3 CRYSTAL STRUCTURE OF HUMAN PHOSPHOGLYCERATE KINASE BOUND TO 3-PHOSPHOGLYCERATE HOMO SAPIENS TWO DOMAIN KINASE BETA SANDWICH ACETYLATION ATP-BINDINGCYTOPLASM DISEASE MUTATION GLYCOLYSIS HEREDITARY HEMOLYTIC ANEMIA NUCLEOTIDE-BINDING PHOSPHOPROTEIN POLYMORPHISM TRANSFERASE
Ref.: MOLECULAR BASIS FOR THE LACK OF ENANTIOSELECTIVITY OF HUMAN 3-PHOSPHOGLYCERATE KINASE NUCLEIC ACIDS RES. V. 36 3620 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3PG A:417;
B:417;
Valid;
Valid;
none;
none;
submit data
186.057 C3 H7 O7 P C([C@...
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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 (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2WZC - ALF ADP 3PG n/a n/a
2 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
5 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
6 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
8 2ZGV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 2WZB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 1VJD Kd = 0.286 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 3C3C - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
12 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 2WZD - AF3 ADP 3PG n/a n/a
14 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
15 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
16 2YBE - LA8 ALF 3PG n/a n/a
17 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
18 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(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 : 4O33; Ligand: TZN; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 4o33.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PTR PRB 0.01794 0.43697 None
2 5J6Y GLC 0.0456 0.4118 1.06383
3 5J6Y BGC 0.0456 0.4118 1.06383
4 1H5R G1P 0.04526 0.40354 1.70648
5 4PQG NAG 0.03263 0.41821 2.39808
6 2FN1 SAL 0.03713 0.41514 2.8777
7 4XDZ 40E 0.03188 0.42387 2.91545
8 4ZNO SUC 0.03088 0.41449 3.58209
9 1Q8S MAN MMA 0.02619 0.43005 4.36508
10 4M5P MLA 0.01348 0.43264 4.6683
11 1VBO MAN MAN MAN 0.0271 0.42936 4.69799
12 3U6K GDP 0.02615 0.41961 4.82234
13 4G5G GDP 0.04245 0.40837 4.82234
14 4PC3 GDP 0.03735 0.40165 4.82234
15 2AWN ADP 0.04835 0.40625 5.24934
16 3G89 SAM 0.04487 0.40061 5.62249
17 2GUE NAG 0.004576 0.4281 5.7377
18 2HYR BGC GLC 0.007636 0.42501 5.7377
19 2GUC MAN 0.009499 0.4191 5.7377
20 2NU5 NAG 0.01141 0.41732 5.7377
21 2NUO BGC 0.01342 0.41671 5.7377
22 1LVL NAD 0.007685 0.42243 5.7554
23 2CBZ ATP 0.03086 0.42599 5.90717
24 3L4N GSH 0.04795 0.41395 7.87402
25 1JG3 ADN 0.02177 0.40725 8.93617
26 5JBE MAL 0.04489 0.42503 9.83213
27 2NSJ C2R 0.04787 0.40227 10.0592
28 3P13 RIP 0.02459 0.42346 10.4167
29 2X2T GAL NGA 0.03639 0.41767 11.7647
Pocket No.: 2; Query (leader) PDB : 4O33; Ligand: 3PG; Similar sites found: 30
This union binding pocket(no: 2) in the query (biounit: 4o33.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5J6Y GLC 0.0456 0.4118 1.06383
2 5J6Y BGC 0.0456 0.4118 1.06383
3 1H5R G1P 0.04526 0.40354 1.70648
4 2VVG ADP 0.04005 0.41659 2
5 4PQG NAG 0.03263 0.41821 2.39808
6 2FN1 SAL 0.03713 0.41514 2.8777
7 4XDZ 40E 0.03188 0.42387 2.91545
8 4ZNO SUC 0.03088 0.41449 3.58209
9 1UKG MMA 0.01414 0.44491 4.36508
10 1Q8S MAN MMA 0.02619 0.43005 4.36508
11 1VBO MAN MAN MAN 0.0271 0.42936 4.69799
12 3U6K GDP 0.02615 0.41961 4.82234
13 4G5G GDP 0.04245 0.40837 4.82234
14 4PC3 GDP 0.03735 0.40165 4.82234
15 2AWN ADP 0.04835 0.40625 5.24934
16 3G89 SAM 0.04487 0.40061 5.62249
17 3LL2 MAN MAN MAN MAN MAN MAN MAN MAN 0.04561 0.40337 5.69106
18 2GUE NAG 0.004576 0.4281 5.7377
19 2HYR BGC GLC 0.007636 0.42501 5.7377
20 2GUC MAN 0.009499 0.4191 5.7377
21 2NU5 NAG 0.01141 0.41732 5.7377
22 2NUO BGC 0.01342 0.41671 5.7377
23 2CBZ ATP 0.03086 0.42599 5.90717
24 2PZ8 APC 0.01694 0.40671 6.69014
25 3L4N GSH 0.04795 0.41395 7.87402
26 1V59 NAD 0.04787 0.40227 8.39329
27 1JG3 ADN 0.02177 0.40725 8.93617
28 3HRD NIO 0.03412 0.41278 9.375
29 5JBE MAL 0.04489 0.42503 9.83213
30 3P13 RIP 0.02459 0.42346 10.4167
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