Receptor
PDB id Resolution Class Description Source Keywords
3I9J 2.18 Å EC: 3.2.2.5 CRYSTAL STRUCTURE OF ADP RIBOSYL CYCLASE COMPLEXED WITH A SU ANALOG AND A PRODUCT NICOTINAMIDE APLYSIA CALIFORNICA HOMODIMER ENZYME-ANALOG-NICOTINAMIDE COMPLEX ADP-RIBOSYL CDISULFIDE BOND FERTILIZATION HYDROLASE NAD
Ref.: STRUCTURAL BASIS FOR ENZYMATIC EVOLUTION FROM A DED ADP-RIBOSYL CYCLASE TO A MULTIFUNCTIONAL NAD HYDROL J.BIOL.CHEM. V. 284 27637 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AVV B:301;
Valid;
none;
submit data
561.307 C15 H22 F N5 O13 P2 c1nc2...
NCA B:302;
Valid;
none;
submit data
122.125 C6 H6 N2 O c1cc(...
NFD A:301;
Valid;
none;
submit data
681.416 C21 H26 F N7 O14 P2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3I9L 1.75 Å EC: 3.2.2.5 CRYSTAL STRUCTURE OF ADP RIBOSYL CYCLASE COMPLEXED WITH N1-C APLYSIA CALIFORNICA HOMODIMER ENZYME-PRODUCT ANALOG COMPLEX ADP-RIBOSYL CYCLASDISULFIDE BOND FERTILIZATION HYDROLASE NAD
Ref.: STRUCTURAL BASIS FOR ENZYMATIC EVOLUTION FROM A DED ADP-RIBOSYL CYCLASE TO A MULTIFUNCTIONAL NAD HYDROL J.BIOL.CHEM. V. 284 27637 2009
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3I9L - N1C C15 H20 N4 O14 P2 c1nc2c3n1[....
2 1R15 - NCA C6 H6 N2 O c1cc(cnc1)....
3 3ZWO - NGD C21 H28 N7 O15 P2 c1cc(c[n+]....
4 3ZWN - NGD C21 H28 N7 O15 P2 c1cc(c[n+]....
5 3I9K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1R16 - PYF C6 H7 N O c1cc(cnc1)....
7 3ZWM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 3I9J - NCA C6 H6 N2 O c1cc(cnc1)....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3I9L - N1C C15 H20 N4 O14 P2 c1nc2c3n1[....
2 1R15 - NCA C6 H6 N2 O c1cc(cnc1)....
3 3ZWO - NGD C21 H28 N7 O15 P2 c1cc(c[n+]....
4 3ZWN - NGD C21 H28 N7 O15 P2 c1cc(c[n+]....
5 3I9K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1R16 - PYF C6 H7 N O c1cc(cnc1)....
7 3ZWM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 3I9J - NCA C6 H6 N2 O c1cc(cnc1)....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1ISI - NCA C6 H6 N2 O c1cc(cnc1)....
2 1ISJ - NMN C11 H16 N2 O8 P c1cc(c[n+]....
3 1ISH - ENP C17 H24 N5 O17 P3 c1cn2cnc3c....
4 3I9L - N1C C15 H20 N4 O14 P2 c1nc2c3n1[....
5 1R15 - NCA C6 H6 N2 O c1cc(cnc1)....
6 3ZWO - NGD C21 H28 N7 O15 P2 c1cc(c[n+]....
7 3ZWN - NGD C21 H28 N7 O15 P2 c1cc(c[n+]....
8 3I9K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1R16 - PYF C6 H7 N O c1cc(cnc1)....
10 3ZWM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
11 3I9J - NCA C6 H6 N2 O c1cc(cnc1)....
12 4OGW - NMN C11 H16 N2 O8 P c1cc(c[n+]....
13 3ROP - NCA C6 H6 N2 O c1cc(cnc1)....
14 3DZG - NCA C6 H6 N2 O c1cc(cnc1)....
15 2HCT - NMN C11 H16 N2 O8 P c1cc(c[n+]....
16 2I66 - G1R G1R n/a n/a
17 2O3S - CXR C15 H21 N5 O13 P2 [H]/N=C/1c....
18 3DZI - RGT C15 H25 N5 O21 P4 c1nc2c(n1[....
19 2I67 - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
20 3DZK - NMN C11 H16 N2 O8 P c1cc(c[n+]....
21 3DZH - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
22 4TMF - JS2 C14 H23 N5 O12 P2 C1=Nc2c(nc....
23 2PGJ ic50 = 0.26 mM N1C C15 H20 N4 O14 P2 c1nc2c3n1[....
24 3DZJ - NMN C11 H16 N2 O8 P c1cc(c[n+]....
25 2O3Q - CXR C15 H21 N5 O13 P2 [H]/N=C/1c....
26 2O3T - CGR C15 H23 N5 O14 P2 C1[C@@H]2[....
27 2I65 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AVV; Similar ligands found: 148
No: Ligand ECFP6 Tc MDL keys Tc
1 AVV 1 1
2 HFD 0.752941 0.948052
3 JSQ 0.752941 0.948052
4 A2D 0.573034 0.896104
5 6AD 0.556701 0.821429
6 NFD 0.555556 0.911392
7 2FA 0.554217 0.844156
8 G2R 0.553398 0.865854
9 AR6 0.547368 0.896104
10 APR 0.547368 0.896104
11 G2Q 0.543689 0.865854
12 NA7 0.543689 0.935065
13 BA3 0.543478 0.896104
14 AP5 0.537634 0.896104
15 B4P 0.537634 0.896104
16 ADP 0.521277 0.896104
17 ATP 0.520833 0.896104
18 HEJ 0.520833 0.896104
19 AT4 0.515789 0.8625
20 AN2 0.515789 0.884615
21 AQP 0.515464 0.896104
22 5FA 0.515464 0.896104
23 M33 0.510417 0.884615
24 AD9 0.510204 0.873418
25 AGS 0.510204 0.851852
26 SAP 0.510204 0.851852
27 A1R 0.509615 0.911392
28 ACP 0.505155 0.897436
29 3OD 0.504673 0.873418
30 ANP 0.5 0.873418
31 ACQ 0.5 0.897436
32 A3R 0.495238 0.911392
33 HQG 0.495146 0.884615
34 CA0 0.494845 0.873418
35 ADX 0.494845 0.811765
36 A22 0.490385 0.884615
37 ATF 0.490196 0.935065
38 9X8 0.485981 0.851852
39 OAD 0.485981 0.873418
40 6YZ 0.485437 0.897436
41 50T 0.474747 0.860759
42 KG4 0.474747 0.873418
43 ABM 0.473684 0.848101
44 45A 0.473684 0.848101
45 AMP 0.473118 0.87013
46 A 0.473118 0.87013
47 PRX 0.47 0.85
48 APC 0.47 0.910256
49 ADQ 0.46729 0.873418
50 RGT 0.464286 0.8625
51 BIS 0.463636 0.911392
52 HDV 0.461538 0.897436
53 25L 0.459459 0.884615
54 NXX 0.457627 0.8625
55 TXD 0.457627 0.864198
56 DND 0.457627 0.8625
57 8LH 0.457143 0.839506
58 EO7 0.453608 0.795455
59 5AL 0.451923 0.860759
60 8LE 0.451923 0.829268
61 ADV 0.45098 0.910256
62 RBY 0.45098 0.910256
63 AU1 0.45 0.873418
64 ITT 0.45 0.846154
65 AP2 0.44898 0.910256
66 71V 0.44898 0.819277
67 A12 0.44898 0.910256
68 8LQ 0.448598 0.8625
69 NAI 0.445378 0.841463
70 6V0 0.445378 0.831325
71 OZV 0.444444 0.896104
72 5SV 0.444444 0.831325
73 25A 0.444444 0.871795
74 SRP 0.443396 0.8625
75 T99 0.442308 0.8625
76 TAT 0.442308 0.8625
77 PAJ 0.440367 0.821429
78 4AD 0.440367 0.875
79 ADP MG 0.44 0.87013
80 T5A 0.439024 0.847059
81 SRA 0.4375 0.82716
82 TXA 0.4375 0.8625
83 APC MG 0.436893 0.871795
84 00A 0.436364 0.8875
85 DLL 0.436364 0.860759
86 AHX 0.436364 0.853659
87 AFH 0.435897 0.936709
88 CNA 0.435484 0.8625
89 NAX 0.433333 0.833333
90 GTA 0.432203 0.802326
91 DQV 0.432203 0.884615
92 F2R 0.432 0.804598
93 OOB 0.431193 0.860759
94 8QN 0.431193 0.860759
95 9SN 0.429825 0.9
96 TXE 0.429752 0.864198
97 OMR 0.429752 0.835294
98 PR8 0.428571 0.855422
99 ADJ 0.427419 0.835294
100 G3A 0.42735 0.831325
101 AMO 0.427273 0.886076
102 AP0 0.42623 0.831325
103 48N 0.425 0.853659
104 NB8 0.424779 0.853659
105 G5P 0.423729 0.831325
106 ADP PO3 0.423077 0.87013
107 ATP MG 0.423077 0.87013
108 XAH 0.422414 0.823529
109 MAP 0.422018 0.851852
110 UP5 0.421488 0.851852
111 ALF ADP 0.420561 0.875
112 ADP ALF 0.420561 0.875
113 3UK 0.419643 0.85
114 A A A 0.419643 0.909091
115 9ZD 0.418182 0.819277
116 9ZA 0.418182 0.819277
117 HF7 0.416667 0.873418
118 139 0.416 0.855422
119 LAD 0.415929 0.843373
120 B5V 0.415929 0.839506
121 WAQ 0.415929 0.8875
122 2FD 0.414894 0.846154
123 4TC 0.414634 0.853659
124 B5Y 0.413793 0.829268
125 NO7 0.412844 0.839506
126 G1R 0.412844 0.819277
127 A2R 0.412844 0.884615
128 ME8 0.412281 0.802326
129 PTJ 0.412281 0.809524
130 1ZZ 0.412281 0.823529
131 FYA 0.412281 0.884615
132 A4P 0.41129 0.766667
133 COD 0.40625 0.818182
134 BTX 0.40625 0.825581
135 NAD 0.40625 0.860759
136 GP3 0.40566 0.831325
137 ADP VO4 0.40367 0.860759
138 VO4 ADP 0.40367 0.860759
139 5AS 0.401961 0.747253
140 GAP 0.401869 0.82716
141 FA5 0.401709 0.8625
142 B5M 0.401709 0.829268
143 YAP 0.401709 0.851852
144 A3D 0.4 0.85
145 7DT 0.4 0.883117
146 4UU 0.4 0.829268
147 IMO 0.4 0.833333
148 80F 0.4 0.804598
Ligand no: 2; Ligand: NCA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 NCA 1 1
2 UNU 0.433333 0.666667
3 0ON 0.428571 0.769231
4 3AB 0.411765 0.6
Ligand no: 3; Ligand: NFD; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 NFD 1 1
2 NAD 0.791304 0.946667
3 NHD 0.731092 0.921053
4 A3D 0.691057 0.934211
5 NAP 0.658915 0.934211
6 NAJ 0.645161 0.921053
7 NDO 0.613636 0.909091
8 DND 0.596774 0.922078
9 NXX 0.596774 0.922078
10 ZID 0.585185 0.934211
11 AMP NAD 0.584615 0.921053
12 NAQ 0.577778 0.8875
13 NA0 0.576642 0.922078
14 NBP 0.576642 0.948718
15 NAE 0.57037 0.910256
16 TAP 0.569343 0.875
17 NGD 0.565891 0.876543
18 JSQ 0.5625 0.935065
19 HFD 0.5625 0.935065
20 AVV 0.555556 0.911392
21 NDC 0.552448 0.8875
22 8ID 0.550388 0.948718
23 NDE 0.549296 0.922078
24 N01 0.525547 0.921053
25 CNA 0.511111 0.922078
26 NMN 0.486239 0.828947
27 6AD 0.46281 0.809524
28 9JJ 0.445122 0.925
29 ADP MG 0.428571 0.906667
30 2FA 0.422018 0.831169
31 ADP 0.420168 0.883117
32 A2D 0.418803 0.907895
33 NCN 0.417391 0.763158
34 ATP MG 0.414634 0.906667
35 ADP PO3 0.414634 0.906667
36 8LQ 0.414062 0.873418
37 NJP 0.413793 0.910256
38 CA0 0.413223 0.884615
39 M33 0.413223 0.871795
40 DQV 0.413043 0.921053
41 ADP ALF 0.412698 0.910256
42 ALF ADP 0.412698 0.910256
43 NAJ PZO 0.412162 0.864198
44 BA3 0.411765 0.907895
45 OOB 0.410853 0.921053
46 9SN 0.410448 0.961039
47 AP5 0.408333 0.907895
48 B4P 0.408333 0.907895
49 GAP 0.408 0.884615
50 AN2 0.404959 0.871795
51 AT4 0.404959 0.85
52 DAL AMP 0.403101 0.896104
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3I9L; Ligand: N1C; 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: 3i9l.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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