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Receptor
PDB id Resolution Class Description Source Keywords
1AI2 1.9 Å EC: 1.1.1.42 ISOCITRATE DEHYDROGENASE COMPLEXED WITH ISOCITRATE, NADP+, A (FLASH-COOLED) 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
ATOMS_3246_3247_3248_3249_3250_3251_3252_3253_3254_3255_3256_3257_3258_ A:418;
Invalid;
none;
submit data n/a n/a n/a n/a
ATOMS_3259_ A:418;
Part of Protein;
none;
submit data n/a n/a n/a n/a
NAP A:417;
Valid;
none;
Ki = 2.7 uM
743.405 C21 H28 N7 O17 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 1PB1 - ICT C6 H8 O7 C([C@@H]([....
2 5ICD - ICT C6 H8 O7 C([C@@H]([....
3 1P8F - ICT C6 H8 O7 C([C@@H]([....
4 4AJB - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
5 1CW4 - AKG C5 H6 O5 C(CC(=O)O)....
6 4AJC - AKG C5 H6 O5 C(CC(=O)O)....
7 4AJS - ICT C6 H8 O7 C([C@@H]([....
8 1BL5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 1GRP Ki = 0.189 mM ICT C6 H8 O7 C([C@@H]([....
10 9ICD Kd = 125 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 4AJ3 - ICT C6 H8 O7 C([C@@H]([....
12 4AJA - ICT C6 H8 O7 C([C@@H]([....
13 1AI3 Ki = 403 uM NDO C21 H27 N6 O18 P3 c1cc(c[n+]....
14 1ISO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 4BNP Ki = 96 uM ICT C6 H8 O7 C([C@@H]([....
16 1CW1 - ICT C6 H8 O7 C([C@@H]([....
17 1GRO Ki = 0.033 uM ICT C6 H8 O7 C([C@@H]([....
18 1IDE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 1HJ6 - IPM C7 H12 O5 CC(C)[C@@H....
20 1AI2 Ki = 2.7 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 8ICD - ICT C6 H8 O7 C([C@@H]([....
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 1PB1 - ICT C6 H8 O7 C([C@@H]([....
2 5ICD - ICT C6 H8 O7 C([C@@H]([....
3 1P8F - ICT C6 H8 O7 C([C@@H]([....
4 4AJB - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
5 1CW4 - AKG C5 H6 O5 C(CC(=O)O)....
6 4AJC - AKG C5 H6 O5 C(CC(=O)O)....
7 4AJS - ICT C6 H8 O7 C([C@@H]([....
8 1BL5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 1GRP Ki = 0.189 mM ICT C6 H8 O7 C([C@@H]([....
10 9ICD Kd = 125 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 4AJ3 - ICT C6 H8 O7 C([C@@H]([....
12 4AJA - ICT C6 H8 O7 C([C@@H]([....
13 1AI3 Ki = 403 uM NDO C21 H27 N6 O18 P3 c1cc(c[n+]....
14 1ISO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 4BNP Ki = 96 uM ICT C6 H8 O7 C([C@@H]([....
16 1CW1 - ICT C6 H8 O7 C([C@@H]([....
17 1GRO Ki = 0.033 uM ICT C6 H8 O7 C([C@@H]([....
18 1IDE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 1HJ6 - IPM C7 H12 O5 CC(C)[C@@H....
20 1AI2 Ki = 2.7 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 8ICD - ICT C6 H8 O7 C([C@@H]([....
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 1PB1 - ICT C6 H8 O7 C([C@@H]([....
2 5ICD - ICT C6 H8 O7 C([C@@H]([....
3 1P8F - ICT C6 H8 O7 C([C@@H]([....
4 4AJB - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
5 1CW4 - AKG C5 H6 O5 C(CC(=O)O)....
6 4AJC - AKG C5 H6 O5 C(CC(=O)O)....
7 4AJS - ICT C6 H8 O7 C([C@@H]([....
8 1BL5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 1GRP Ki = 0.189 mM ICT C6 H8 O7 C([C@@H]([....
10 9ICD Kd = 125 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 4AJ3 - ICT C6 H8 O7 C([C@@H]([....
12 4AJA - ICT C6 H8 O7 C([C@@H]([....
13 1AI3 Ki = 403 uM NDO C21 H27 N6 O18 P3 c1cc(c[n+]....
14 1ISO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 4BNP Ki = 96 uM ICT C6 H8 O7 C([C@@H]([....
16 1CW1 - ICT C6 H8 O7 C([C@@H]([....
17 1GRO Ki = 0.033 uM ICT C6 H8 O7 C([C@@H]([....
18 1IDE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 1HJ6 - IPM C7 H12 O5 CC(C)[C@@H....
20 1AI2 Ki = 2.7 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 8ICD - ICT C6 H8 O7 C([C@@H]([....
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@@H]([....
25 1TYO - ENP C17 H24 N5 O17 P3 c1cn2cnc3c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GRO; Ligand: ICT; Similar sites found with APoc: 35
This union binding pocket(no: 1) in the query (biounit: 1gro.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 4UYW H1S 1.30548
2 3B2Q AES 1.68269
3 1PCA CIT 2.23325
4 1IZC PYR 2.35988
5 4RF7 ARG 2.40385
6 4C2C ALA ALA ALA 2.40385
7 3QDX CBS 2.7972
8 3QDW NDG 2.7972
9 3QDV NDG 2.7972
10 4BHL ARG 3.37079
11 5O5Y GLC 3.60577
12 4OWK NGA 3.62319
13 4EHQ GBL 4.05405
14 5OCQ CIT 4.5614
15 2D24 XYS XYS 4.80769
16 2II3 CAO 4.96183
17 2XG5 EC5 5.04587
18 2XG5 EC2 5.04587
19 1NME 159 5.47945
20 3A23 GAL 5.52885
21 2Z4T C5P 5.76923
22 4C2W ANP 6.09319
23 1KNM LAT 6.15385
24 2ZQO NGA 7.69231
25 2UXR ICT 8.45771
26 5E5U MLT 9.4697
27 5A04 BGC 11.7994
28 1PVC ILE SER GLU VAL 14.7059
29 1RL4 BL5 20.2128
30 1A05 IPM 42.7374
31 5J32 IPM 42.928
32 5HN6 IPM 43.0595
33 1HEX NAD 44.3478
34 3FLK OXL 44.5055
35 4Y1P IPM 45.1039
Pocket No.: 2; Query (leader) PDB : 1GRO; Ligand: ICT; 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: 1gro.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
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