Receptor
PDB id Resolution Class Description Source Keywords
1AI3 1.9 Å EC: 1.1.1.42 ORBITAL STEERING IN THE CATALYTIC POWER OF ENZYMES: SMALL ST CHANGES WITH LARGE CATALYTIC CONSEQUENCES ESCHERICHIA COLI OXIDOREDUCTASE (NAD(A)-CHOH(D)) NADP PHOSPHORYLATION GLYOBYPASS OXIDOREDUCTASE
Ref.: ORBITAL STEERING IN THE CATALYTIC POWER OF ENZYMES: STRUCTURAL CHANGES WITH LARGE CATALYTIC CONSEQUENCE SCIENCE V. 277 202 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ICT A:418;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(C...
MG A:419;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NDO A:417;
Valid;
none;
Ki = 403 uM
744.39 C21 H27 N6 O18 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GRO 2.5 Å EC: 1.1.1.42 REGULATORY AND CATALYTIC MECHANISMS IN ESCHERICHIA COLI ISOC DEHYDROGENASE: MULTIPLE ROLES FOR N115 ESCHERICHIA COLI OXIDOREDUCTASE NADP PHOSPHORYLATION GLYOXYLATE BYPASS OXIDOREDUCTASE (NAD(A)-CHOH(D))
Ref.: SECOND-SITE SUPPRESSION OF REGULATORY PHOSPHORYLATI ESCHERICHIA COLI ISOCITRATE DEHYDROGENASE. PROTEIN SCI. V. 5 287 1996
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 9ICD Kd = 125 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4AJ3 - ICT C6 H8 O7 C(C(C(C(=O....
3 1PB1 - ICT C6 H8 O7 C(C(C(C(=O....
4 5ICD - ICT C6 H8 O7 C(C(C(C(=O....
5 4AJA - ICT C6 H8 O7 C(C(C(C(=O....
6 1AI3 Ki = 403 uM NDO C21 H27 N6 O18 P3 c1cc(c[n+]....
7 1ISO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 1P8F - ICT C6 H8 O7 C(C(C(C(=O....
9 4AJB - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
10 1CW4 - AKG C5 H6 O5 C(CC(=O)O)....
11 4BNP Ki = 96 uM ICT C6 H8 O7 C(C(C(C(=O....
12 1CW1 - ICT C6 H8 O7 C(C(C(C(=O....
13 1GRO Ki = 0.033 uM ICT C6 H8 O7 C(C(C(C(=O....
14 1IDE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 4AJC - AKG C5 H6 O5 C(CC(=O)O)....
16 4AJS - ICT C6 H8 O7 C(C(C(C(=O....
17 1HJ6 - IPM C7 H12 O5 CC(C)C(C(C....
18 1BL5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 1AI2 Ki = 2.7 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
20 1GRP Ki = 0.189 mM ICT C6 H8 O7 C(C(C(C(=O....
21 8ICD - ICT C6 H8 O7 C(C(C(C(=O....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 9ICD Kd = 125 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4AJ3 - ICT C6 H8 O7 C(C(C(C(=O....
3 1PB1 - ICT C6 H8 O7 C(C(C(C(=O....
4 5ICD - ICT C6 H8 O7 C(C(C(C(=O....
5 4AJA - ICT C6 H8 O7 C(C(C(C(=O....
6 1AI3 Ki = 403 uM NDO C21 H27 N6 O18 P3 c1cc(c[n+]....
7 1ISO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 1P8F - ICT C6 H8 O7 C(C(C(C(=O....
9 4AJB - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
10 1CW4 - AKG C5 H6 O5 C(CC(=O)O)....
11 4BNP Ki = 96 uM ICT C6 H8 O7 C(C(C(C(=O....
12 1CW1 - ICT C6 H8 O7 C(C(C(C(=O....
13 1GRO Ki = 0.033 uM ICT C6 H8 O7 C(C(C(C(=O....
14 1IDE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 4AJC - AKG C5 H6 O5 C(CC(=O)O)....
16 4AJS - ICT C6 H8 O7 C(C(C(C(=O....
17 1HJ6 - IPM C7 H12 O5 CC(C)C(C(C....
18 1BL5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 1AI2 Ki = 2.7 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
20 1GRP Ki = 0.189 mM ICT C6 H8 O7 C(C(C(C(=O....
21 8ICD - ICT C6 H8 O7 C(C(C(C(=O....
22 1HQS - CIT C6 H8 O7 C(C(=O)O)C....
23 2D4V - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 9ICD Kd = 125 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4AJ3 - ICT C6 H8 O7 C(C(C(C(=O....
3 1PB1 - ICT C6 H8 O7 C(C(C(C(=O....
4 5ICD - ICT C6 H8 O7 C(C(C(C(=O....
5 4AJA - ICT C6 H8 O7 C(C(C(C(=O....
6 1AI3 Ki = 403 uM NDO C21 H27 N6 O18 P3 c1cc(c[n+]....
7 1ISO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 1P8F - ICT C6 H8 O7 C(C(C(C(=O....
9 4AJB - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
10 1CW4 - AKG C5 H6 O5 C(CC(=O)O)....
11 4BNP Ki = 96 uM ICT C6 H8 O7 C(C(C(C(=O....
12 1CW1 - ICT C6 H8 O7 C(C(C(C(=O....
13 1GRO Ki = 0.033 uM ICT C6 H8 O7 C(C(C(C(=O....
14 1IDE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 4AJC - AKG C5 H6 O5 C(CC(=O)O)....
16 4AJS - ICT C6 H8 O7 C(C(C(C(=O....
17 1HJ6 - IPM C7 H12 O5 CC(C)C(C(C....
18 1BL5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 1AI2 Ki = 2.7 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
20 1GRP Ki = 0.189 mM ICT C6 H8 O7 C(C(C(C(=O....
21 8ICD - ICT C6 H8 O7 C(C(C(C(=O....
22 1HQS - CIT C6 H8 O7 C(C(=O)O)C....
23 2D4V - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 1XKD - ICT C6 H8 O7 C(C(C(C(=O....
25 1TYO - ENP C17 H24 N5 O17 P3 c1cn2cnc3c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ICT; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 ICT 1 1
2 MLT 0.444444 0.904762
3 LMR 0.444444 0.904762
4 DMR 0.444444 0.904762
5 3HG 0.423077 0.772727
6 TAR 0.416667 0.727273
7 TLA 0.416667 0.727273
8 SRT 0.416667 0.727273
9 3HL 0.407407 0.608696
Ligand no: 2; Ligand: NDO; Similar ligands found: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 NDO 1 1
2 NAP 0.840336 0.972603
3 NHD 0.818965 0.986111
4 NA0 0.740157 0.959459
5 TAP 0.732283 0.909091
6 NAD 0.674603 0.958904
7 NBP 0.649254 0.910256
8 NFD 0.613636 0.909091
9 N01 0.609023 0.932432
10 A3D 0.589552 0.945946
11 NAD IBO 0.567164 0.896104
12 NAJ 0.559702 0.958904
13 NJP 0.555556 0.972973
14 NAJ PYZ 0.546099 0.875
15 NXX 0.503704 0.933333
16 DND 0.503704 0.933333
17 ZID 0.5 0.945946
18 NAQ 0.493151 0.897436
19 NMN 0.491071 0.888889
20 NAE 0.486301 0.921053
21 8ID 0.485507 0.886076
22 NDE 0.480263 0.959459
23 NGD 0.478571 0.910256
24 AMP NAD 0.469799 0.907895
25 ATR 0.467213 0.891892
26 NDC 0.464516 0.897436
27 A22 0.453125 0.932432
28 ODP 0.448276 0.910256
29 A2R 0.445312 0.906667
30 NA7 0.439394 0.883117
31 NPW 0.434483 0.864198
32 NAD TDB 0.433526 0.679612
33 NAD NDT 0.432749 0.729167
34 NZQ 0.431507 0.886076
35 ITT 0.430894 0.917808
36 CNA 0.421769 0.933333
37 NNR 0.418182 0.72973
38 A2P 0.418033 0.90411
39 NDP 0.414966 0.897436
40 TXP 0.412162 0.897436
41 DG1 0.410256 0.897436
42 1DG 0.410256 0.897436
43 NCN 0.4 0.794521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GRO; Ligand: ICT; Similar sites found: 18
This union binding pocket(no: 1) in the query (biounit: 1gro.bio1) has 47 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3TY3 GGG 0.00004539 0.58616
2 1A05 IPM 0.0001017 0.56737
3 1HEX NAD 0.0000001241 0.46869
4 2UXR ICT 0.005345 0.46761
5 4OWK NGA 0.0203 0.43905
6 3QDW NDG 0.03427 0.42784
7 3QDW NDG 0.03427 0.42784
8 3QDW NDG 0.03501 0.42718
9 2XG5 EC5 0.02678 0.42541
10 2XG5 EC2 0.02678 0.42541
11 2ZQO NGA 0.04147 0.42438
12 4OWK NGA 0.04307 0.42264
13 4OWK NGA 0.04307 0.42264
14 3QDU CBS CBS 0.04864 0.41786
15 4BHL ARG 0.02276 0.41768
16 4C2C ALA ALA ALA 0.04513 0.41139
17 2Z4T C5P 0.0448 0.40865
18 1GNW GTX 0.04121 0.40105
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