Receptor
PDB id Resolution Class Description Source Keywords
2P9T 2 Å EC: 2.7.2.3 CRYSTAL STRUCTURE OF PHOSPHOGLYCERATE KINASE-2 BOUND TO 3- PHOSPHOGLYCERATE MUS MUSCULUS TRANSFERASE PHOSPHOGLYCERATE KINSE ENZYME-SUBSTRATE COMPLEX
Ref.: X-RAY ANALYSIS OF PHOSPHOGLYCERATE KINASE 2, A SPERM-SPECIFIC ISOFORM FROM MUS MUSCULUS. PROTEINS V. 71 1134 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3PG A:500;
Valid;
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
2P9T 2 Å EC: 2.7.2.3 CRYSTAL STRUCTURE OF PHOSPHOGLYCERATE KINASE-2 BOUND TO 3- PHOSPHOGLYCERATE MUS MUSCULUS TRANSFERASE PHOSPHOGLYCERATE KINSE ENZYME-SUBSTRATE COMPLEX
Ref.: X-RAY ANALYSIS OF PHOSPHOGLYCERATE KINASE 2, A SPERM-SPECIFIC ISOFORM FROM MUS MUSCULUS. PROTEINS V. 71 1134 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2P9T - 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 : 2P9T; Ligand: 3PG; Similar sites found: 8
This union binding pocket(no: 1) in the query (biounit: 2p9t.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q2Y ADP 0.03825 0.4124 2.17984
2 2Q2Y MKR 0.03691 0.4124 2.17984
3 3T7S SAM 0.02619 0.40129 2.61194
4 2WL5 COA 0.03781 0.40073 2.80612
5 3B8I OXL 0.00807 0.40624 3.48432
6 3WQQ IB3 0.03851 0.4222 4.32692
7 5BNW 12V 0.02006 0.41815 4.56731
8 4GYW UDP 0.0221 0.41563 4.56731
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