Receptor
PDB id Resolution Class Description Source Keywords
2CUN 2.1 Å EC: 2.7.2.3 CRYSTAL STRUCTURE OF PHOSPHOGLYCERATE KINASE FROM PYROCOCCUS HORIKOSHII OT3 PYROCOCCUS HORIKOSHII PHOSPHOGLYCERATE KINASE STRUCTURAL GENOMICS TANPAKU 3000 STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI NPPSFA NAPROJECT ON PROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES TRAN
Ref.: CRYSTAL STRUCTURE OF PHOSPHOGLYCERATE KINASE FROM P HORIKOSHII OT3 TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3PG A:503;
B:504;
Valid;
Valid;
none;
none;
submit data
186.057 C3 H7 O7 P C([C@...
CL A:505;
B:506;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:501;
B:502;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MPD A:508;
A:509;
B:507;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CUN 2.1 Å EC: 2.7.2.3 CRYSTAL STRUCTURE OF PHOSPHOGLYCERATE KINASE FROM PYROCOCCUS HORIKOSHII OT3 PYROCOCCUS HORIKOSHII PHOSPHOGLYCERATE KINASE STRUCTURAL GENOMICS TANPAKU 3000 STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI NPPSFA NAPROJECT ON PROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES TRAN
Ref.: CRYSTAL STRUCTURE OF PHOSPHOGLYCERATE KINASE FROM P HORIKOSHII OT3 TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2CUN - 3PG C3 H7 O7 P C([C@H](C(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2CUN - 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
Ligand no: 1; Ligand: 3PG; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 3PG 1 1
2 DER 0.575758 0.941176
3 DEZ 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 6PG 0.461538 0.941176
10 LG6 0.461538 0.941176
11 HG3 0.451613 0.9375
12 G3P 0.4375 0.852941
13 1GP 0.4375 0.852941
14 PGA 0.433333 0.90625
15 DXP 0.432432 0.911765
16 GOS 0.424242 0.857143
17 M2P 0.424242 0.857143
18 G3H 0.411765 0.9375
19 5RP 0.410256 0.837838
20 5SP 0.410256 0.837838
21 HMS 0.410256 0.837838
22 D5X 0.410256 0.941176
23 PEQ 0.40625 0.727273
24 0V5 0.40625 0.727273
25 XBP 0.4 0.885714
26 RUB 0.4 0.885714
27 RES 0.4 0.659574
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CUN; 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: 1) in the query (biounit: 2cun.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2CUN; 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: 2cun.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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