Receptor
PDB id Resolution Class Description Source Keywords
1DDT 2 Å EC: 2.4.2.36 THE REFINED STRUCTURE OF DIMERIC DIPHTHERIA TOXIN AT 2.0 ANG RESOLUTION CORYNEPHAGE BETA TOXIN
Ref.: REFINED STRUCTURE OF DIMERIC DIPHTHERIA TOXIN AT 2. RESOLUTION. PROTEIN SCI. V. 3 1444 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
APU A:950;
 Valid;
 none;
 submit data
653.387 C19 H25 N7 O15 P2 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TOX 2.3 Å EC: 2.4.2.36 DIPHTHERIA TOXIN DIMER COMPLEXED WITH NAD CORYNEPHAGE BETA TOXIN ADP-RIBOSYLATION GLUCOSYLTRANSFERASE TRANSFERASE N
Ref.: CRYSTAL STRUCTURE OF DIPHTHERIA TOXIN BOUND TO NICO ADENINE DINUCLEOTIDE. BIOCHEMISTRY V. 35 1137 1996
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1F0L - APU C19 H25 N7 O15 P2 c1nc(c2c(n....
2 1TOX Kd = 10 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1DDT - APU C19 H25 N7 O15 P2 c1nc(c2c(n....
4 1MDT - APU C19 H25 N7 O15 P2 c1nc(c2c(n....
5 4AE1 - NCA C6 H6 N2 O c1cc(cnc1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1F0L - APU C19 H25 N7 O15 P2 c1nc(c2c(n....
2 1TOX Kd = 10 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1DDT - APU C19 H25 N7 O15 P2 c1nc(c2c(n....
4 1MDT - APU C19 H25 N7 O15 P2 c1nc(c2c(n....
5 4AE1 - NCA C6 H6 N2 O c1cc(cnc1)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1F0L - APU C19 H25 N7 O15 P2 c1nc(c2c(n....
2 1TOX Kd = 10 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1DDT - APU C19 H25 N7 O15 P2 c1nc(c2c(n....
4 1MDT - APU C19 H25 N7 O15 P2 c1nc(c2c(n....
5 4AE1 - NCA C6 H6 N2 O c1cc(cnc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: APU; Similar ligands found: 155
No: Ligand ECFP6 Tc MDL keys Tc
1 APU 1 1
2 UPA 0.678261 0.960526
3 PUA 0.619048 0.935897
4 UP5 0.605042 0.947368
5 4TC 0.595041 0.923077
6 PUP 0.581818 0.831169
7 3AM 0.581633 0.905405
8 PAP 0.575472 0.906667
9 A3P 0.563107 0.918919
10 PPS 0.559633 0.809524
11 9BG 0.546875 0.898734
12 LQJ 0.546219 0.92
13 139 0.53125 0.924051
14 UPU 0.527778 0.853333
15 6MZ C U 0.517483 0.9
16 U3P 0.515152 0.851351
17 UA3 0.515152 0.851351
18 SFB 0.507812 0.777778
19 UCG 0.507246 0.911392
20 0WD 0.485075 0.923077
21 25A 0.483051 0.92
22 G 6MZ C U 0.47973 0.8875
23 U2G 0.477273 0.9125
24 38V 0.468085 0.843373
25 ATR 0.464912 0.893333
26 PAX 0.464789 0.901235
27 A2P 0.463636 0.905405
28 A22 0.462185 0.907895
29 25L 0.459677 0.907895
30 2AM 0.45283 0.893333
31 NA7 0.447154 0.860759
32 ADP 0.446429 0.894737
33 A2D 0.445455 0.894737
34 AMP 0.444444 0.893333
35 A 0.444444 0.893333
36 PRX 0.443478 0.825
37 7D5 0.443396 0.857143
38 ADQ 0.442623 0.896104
39 AN2 0.442478 0.883117
40 A2R 0.441667 0.883117
41 HQG 0.441667 0.883117
42 7D3 0.441441 0.858974
43 DCA 0.439716 0.786517
44 AGS 0.439655 0.85
45 BA3 0.4375 0.894737
46 AV2 0.436975 0.846154
47 ATP 0.434783 0.894737
48 HEJ 0.434783 0.894737
49 AP5 0.433628 0.894737
50 B4P 0.433628 0.894737
51 0T1 0.433566 0.786517
52 ANP 0.432203 0.871795
53 ACQ 0.432203 0.871795
54 2A5 0.431034 0.871795
55 5FA 0.431034 0.894737
56 AQP 0.431034 0.894737
57 AT4 0.429825 0.860759
58 ETB 0.429577 0.795455
59 AD9 0.42735 0.871795
60 7D4 0.426087 0.858974
61 M33 0.426087 0.858974
62 CA0 0.426087 0.871795
63 ADX 0.426087 0.788235
64 ATF 0.425 0.860759
65 COA 0.423611 0.786517
66 5SV 0.422764 0.785714
67 50T 0.422414 0.858974
68 ACP 0.422414 0.871795
69 KG4 0.422414 0.871795
70 N9V 0.420382 0.8
71 T99 0.420168 0.860759
72 TAT 0.420168 0.860759
73 OXK 0.42 0.769231
74 G3A 0.419847 0.875
75 45A 0.419643 0.846154
76 ABM 0.419643 0.846154
77 PAJ 0.419355 0.841463
78 APR 0.418803 0.87013
79 APC 0.418803 0.860759
80 AR6 0.418803 0.87013
81 3OD 0.417323 0.871795
82 8LE 0.416667 0.85
83 G5P 0.416667 0.875
84 U2P 0.415094 0.84
85 30N 0.414966 0.721649
86 AMX 0.414966 0.795455
87 CAO 0.414966 0.76087
88 COS 0.414966 0.769231
89 CAJ 0.414474 0.769231
90 SRA 0.414414 0.848101
91 AMP MG 0.414414 0.855263
92 CSV 0.414062 0.825
93 CSQ 0.414062 0.825
94 AU1 0.413793 0.871795
95 3KK 0.413333 0.769231
96 FYN 0.413333 0.786517
97 A12 0.412281 0.860759
98 AP2 0.412281 0.860759
99 CMX 0.412162 0.786517
100 SCO 0.412162 0.786517
101 1HE 0.411765 0.752688
102 OOB 0.41129 0.907895
103 YZS 0.410596 0.7
104 KGP 0.410596 0.7
105 T5A 0.410072 0.86747
106 SRP 0.409836 0.884615
107 6YZ 0.409836 0.871795
108 8LH 0.409836 0.884615
109 FAM 0.409396 0.769231
110 FCX 0.409396 0.76087
111 ACO 0.409396 0.76087
112 CPA 0.408759 0.9
113 A3R 0.408 0.839506
114 CO6 0.407895 0.769231
115 1VU 0.407895 0.76087
116 ATP A A A 0.407692 0.881579
117 ATP A 0.407692 0.881579
118 G G 6MZ C 0.407143 0.9
119 HAX 0.406667 0.769231
120 1ZZ 0.40625 0.8
121 BIS 0.40625 0.839506
122 UBG 0.40625 0.845238
123 ADP BEF 0.405172 0.868421
124 ADP MG 0.405172 0.868421
125 5AL 0.404959 0.883117
126 DLL 0.404762 0.907895
127 00A 0.404762 0.8625
128 ODP 0.404255 0.911392
129 APC G U 0.40411 0.839506
130 QA7 0.403226 0.85
131 8LQ 0.403226 0.860759
132 3HC 0.402597 0.777778
133 KGJ 0.402597 0.721649
134 IVC 0.402597 0.777778
135 BCO 0.402597 0.769231
136 OVE 0.401786 0.858974
137 UDP 0.401786 0.828947
138 660 0.401639 0.820513
139 GDU 0.401639 0.831169
140 UFM 0.401639 0.831169
141 URM 0.401639 0.820513
142 UPG 0.401639 0.831169
143 UTP U U U 0.401639 0.813333
144 ADP BMA 0.401575 0.871795
145 9X8 0.401575 0.82716
146 4UV 0.401515 0.897436
147 MCD 0.401316 0.769231
148 SOP 0.401316 0.769231
149 COK 0.401316 0.769231
150 CA6 0.401316 0.7
151 NPW 0.4 0.888889
152 MCA 0.4 0.76087
153 NDP 0.4 0.923077
154 9SN 0.4 0.851852
155 OZV 0.4 0.87013
Similar Ligands (3D)
Ligand no: 1; Ligand: APU; 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 : 1TOX; Ligand: NAD; 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: 1tox.bio3) has 44 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1TOX; Ligand: NAD; 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: 1tox.bio3) has 44 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1TOX; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1tox.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1TOX; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1tox.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1TOX; Ligand: NAD; Similar sites found with APoc: 2
This union binding pocket(no: 5) in the query (biounit: 1tox.bio2) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 3.2491
2 1XK9 P34 26.0465
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