Receptor
PDB id Resolution Class Description Source Keywords
1PGP 2.5 Å EC: 1.1.1.44 CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOGUE AND SU BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENASE: IMPLICATIONS FS PECIFICITY AND THE ENZYME MECHANISM OVIS ARIES OXIDOREDUCTASE (CHOH(D)-NADP+(A))
Ref.: CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOG SUBSTRATE BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENA IMPLICATIONS FOR NADP SPECIFICITY AND THE ENZYME ME STRUCTURE V. 2 651 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6PG A:502;
Valid;
none;
Kd = 2 uM
276.135 C6 H13 O10 P C([C@...
SO4 A:508;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PGP 2.5 Å EC: 1.1.1.44 CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOGUE AND SU BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENASE: IMPLICATIONS FS PECIFICITY AND THE ENZYME MECHANISM OVIS ARIES OXIDOREDUCTASE (CHOH(D)-NADP+(A))
Ref.: CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOG SUBSTRATE BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENA IMPLICATIONS FOR NADP SPECIFICITY AND THE ENZYME ME STRUCTURE V. 2 651 1994
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1PGP Kd = 2 uM 6PG C6 H13 O10 P C([C@H]([C....
2 4GWK Ki = 489 uM 3PG C3 H7 O7 P C([C@H](C(....
3 1PGO - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 1PGN - NBP C21 H27 Br N7 O17 P3 c1cc(c[n+]....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZYA - 6PG C6 H13 O10 P C([C@H]([C....
2 3FWN - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
3 2ZYD - GLO C6 H12 O6 C([C@H]([C....
4 2W8Z - 6PG C6 H13 O10 P C([C@H]([C....
5 2W90 - 6PG C6 H13 O10 P C([C@H]([C....
6 1PGP Kd = 2 uM 6PG C6 H13 O10 P C([C@H]([C....
7 4GWK Ki = 489 uM 3PG C3 H7 O7 P C([C@H](C(....
8 1PGO - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 1PGN - NBP C21 H27 Br N7 O17 P3 c1cc(c[n+]....
10 2IYO - 6PG C6 H13 O10 P C([C@H]([C....
11 2IZ1 - RES C4 H10 N O8 P C([C@H]([C....
12 2P4Q - FLC C6 H5 O7 C(C(=O)[O-....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ZYA - 6PG C6 H13 O10 P C([C@H]([C....
2 3FWN - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
3 2ZYD - GLO C6 H12 O6 C([C@H]([C....
4 6FQZ - 6PG C6 H13 O10 P C([C@H]([C....
5 2W8Z - 6PG C6 H13 O10 P C([C@H]([C....
6 2W90 - 6PG C6 H13 O10 P C([C@H]([C....
7 1PGP Kd = 2 uM 6PG C6 H13 O10 P C([C@H]([C....
8 4GWK Ki = 489 uM 3PG C3 H7 O7 P C([C@H](C(....
9 1PGO - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 1PGN - NBP C21 H27 Br N7 O17 P3 c1cc(c[n+]....
11 2IYO - 6PG C6 H13 O10 P C([C@H]([C....
12 2IZ1 - RES C4 H10 N O8 P C([C@H]([C....
13 2P4Q - FLC C6 H5 O7 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6PG; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 LG6 1 1
2 6PG 1 1
3 R10 0.72973 1
4 PA5 0.72973 1
5 I22 0.658537 0.916667
6 GOS 0.647059 0.914286
7 M2P 0.647059 0.914286
8 DEZ 0.605263 1
9 DER 0.605263 1
10 KD0 0.568182 1
11 S6P 0.564103 0.861111
12 TG6 0.534884 0.916667
13 F6R 0.534884 0.916667
14 M6R 0.511628 0.704545
15 G6Q 0.511628 0.970588
16 AGP 0.511628 0.704545
17 PAN 0.511111 0.702128
18 P6F 0.511111 0.942857
19 P6T 0.511111 0.942857
20 2FP 0.511111 0.942857
21 A5P 0.5 0.837838
22 DX5 0.5 0.837838
23 4TP 0.5 0.829268
24 LX1 0.5 0.861111
25 R52 0.5 0.970588
26 9C2 0.5 0.6875
27 R5P 0.5 0.970588
28 GCO 0.5 0.6
29 LXP 0.5 0.837838
30 CS2 0.5 0.6
31 1NT 0.490196 1
32 5SP 0.488372 0.891892
33 HMS 0.488372 0.891892
34 5RP 0.488372 0.891892
35 LRY 0.48 0.75
36 52L 0.479167 0.755556
37 H4P 0.479167 0.727273
38 DXP 0.47619 0.861111
39 TX4 0.465116 0.659574
40 DG6 0.465116 0.815789
41 3PG 0.461538 0.941176
42 HG3 0.459459 0.882353
43 DG2 0.452381 0.911765
44 XBP 0.444444 0.888889
45 RES 0.444444 0.702128
46 RUB 0.444444 0.888889
47 FQ8 0.425532 0.864865
48 PAI 0.415094 0.75
49 SEP 0.404762 0.707317
50 E4P 0.404762 0.911765
51 22H 0.4 0.693878
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PGP; Ligand: 6PG; 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: 1pgp.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PGP; Ligand: 6PG; 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: 1pgp.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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