Receptor
PDB id Resolution Class Description Source Keywords
1PGN 2.3 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
NBP A:499;
 Valid;
 none;
 submit data
822.301 C21 H27 Br N7 O17 P3 c1cc(...
POP A:506;
 Invalid;
 none;
 submit data
175.959 H2 O7 P2 O[P@@...
SO4 A:505;
A:508;
 Invalid;
Invalid;
 none;
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 Kd = 460 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 Kd = 460 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 Kd = 460 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 (2D)
Ligand no: 1; Ligand: NBP; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 NBP 1 1
2 NAP 0.707692 0.935065
3 NDO 0.649254 0.910256
4 NA0 0.623188 0.923077
5 NAD 0.621212 0.922078
6 TAP 0.615942 0.876543
7 8ID 0.612403 0.949367
8 NFD 0.576642 0.948718
9 NHD 0.573529 0.897436
10 A3D 0.542857 0.910256
11 NAD TDB 0.540741 0.909091
12 NAD IBO 0.540741 0.909091
13 N01 0.517483 0.897436
14 NAJ 0.482517 0.922078
15 DND 0.471429 0.898734
16 AMP NAD 0.465753 0.897436
17 NMN 0.465517 0.831169
18 ZID 0.460526 0.935065
19 NGD 0.458333 0.901235
20 NAQ 0.453947 0.888889
21 NJP 0.44898 0.911392
22 NAE 0.447368 0.911392
23 NDE 0.443038 0.948052
24 A7R 0.435714 0.795181
25 8BR 0.434426 0.948052
26 NDC 0.428571 0.888889
27 NCN 0.413223 0.74359
28 NNR 0.40708 0.683544
29 NAD BBN 0.402367 0.837209
Similar Ligands (3D)
Ligand no: 1; Ligand: NBP; Similar ligands found: 0
No: Ligand Similarity coefficient
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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