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: 124
No: Ligand ECFP6 Tc MDL keys Tc
1 AVV 1 1
2 A2D 0.573034 0.896104
3 6AD 0.556701 0.821429
4 NFD 0.555556 0.911392
5 2FA 0.554217 0.844156
6 G2R 0.553398 0.865854
7 AR6 0.547368 0.896104
8 APR 0.547368 0.896104
9 G2Q 0.543689 0.865854
10 NA7 0.543689 0.935065
11 BA3 0.543478 0.896104
12 B4P 0.537634 0.896104
13 AP5 0.537634 0.896104
14 ADP 0.521277 0.896104
15 ATP 0.520833 0.896104
16 AN2 0.515789 0.884615
17 5FA 0.515464 0.896104
18 AQP 0.515464 0.896104
19 M33 0.510417 0.884615
20 AGS 0.510204 0.851852
21 SAP 0.510204 0.851852
22 AD9 0.510204 0.873418
23 A1R 0.509615 0.911392
24 ACP 0.505155 0.897436
25 3OD 0.504673 0.873418
26 ANP 0.5 0.873418
27 ACQ 0.5 0.897436
28 ADX 0.494845 0.811765
29 CA0 0.494845 0.873418
30 A22 0.490385 0.884615
31 ATF 0.490196 0.935065
32 OAD 0.485981 0.873418
33 50T 0.474747 0.860759
34 ABM 0.473684 0.848101
35 A 0.473118 0.87013
36 AMP 0.473118 0.87013
37 PRX 0.47 0.85
38 APC 0.47 0.910256
39 ADQ 0.46729 0.873418
40 RGT 0.464286 0.8625
41 BIS 0.463636 0.911392
42 25L 0.459459 0.884615
43 DND 0.457627 0.8625
44 NXX 0.457627 0.8625
45 TXD 0.457627 0.864198
46 5AL 0.451923 0.860759
47 ADV 0.45098 0.910256
48 RBY 0.45098 0.910256
49 AU1 0.45 0.873418
50 ITT 0.45 0.846154
51 A12 0.44898 0.910256
52 71V 0.44898 0.819277
53 AP2 0.44898 0.910256
54 AMP MG 0.447917 0.825
55 6V0 0.445378 0.831325
56 NAI 0.445378 0.841463
57 25A 0.444444 0.871795
58 5SV 0.444444 0.831325
59 SRP 0.443396 0.8625
60 TAT 0.442308 0.8625
61 PAJ 0.440367 0.821429
62 4AD 0.440367 0.875
63 T5A 0.439024 0.847059
64 TXA 0.4375 0.8625
65 SRA 0.4375 0.82716
66 00A 0.436364 0.8875
67 AHX 0.436364 0.853659
68 DLL 0.436364 0.860759
69 AFH 0.435897 0.936709
70 ADP MG 0.435644 0.8375
71 CNA 0.435484 0.8625
72 NAX 0.433333 0.833333
73 GTA 0.432203 0.802326
74 BEF ADP 0.431373 0.8625
75 ADP BEF 0.431373 0.8625
76 OOB 0.431193 0.860759
77 8QN 0.431193 0.860759
78 9SN 0.429825 0.9
79 TXE 0.429752 0.864198
80 OMR 0.429752 0.835294
81 PR8 0.428571 0.855422
82 ADJ 0.427419 0.835294
83 G3A 0.42735 0.831325
84 AMO 0.427273 0.886076
85 AP0 0.42623 0.831325
86 48N 0.425 0.853659
87 NB8 0.424779 0.853659
88 G5P 0.423729 0.831325
89 ADP PO3 0.423077 0.87013
90 XAH 0.422414 0.823529
91 MAP 0.422018 0.851852
92 UP5 0.421488 0.851852
93 ALF ADP 0.420561 0.875
94 ADP ALF 0.420561 0.875
95 3UK 0.419643 0.85
96 A A A 0.419643 0.909091
97 ATP MG 0.419048 0.8375
98 ANP MG 0.416667 0.829268
99 139 0.416 0.855422
100 WAQ 0.415929 0.8875
101 LAD 0.415929 0.843373
102 2FD 0.414894 0.846154
103 4TC 0.414634 0.853659
104 G1R 0.412844 0.819277
105 A2R 0.412844 0.884615
106 ME8 0.412281 0.802326
107 PTJ 0.412281 0.809524
108 FYA 0.412281 0.884615
109 1ZZ 0.412281 0.823529
110 A4P 0.41129 0.766667
111 BTX 0.40625 0.825581
112 COD 0.40625 0.818182
113 NAD 0.40625 0.860759
114 GP3 0.40566 0.831325
115 ADP VO4 0.40367 0.860759
116 VO4 ADP 0.40367 0.860759
117 5AS 0.401961 0.747253
118 GAP 0.401869 0.82716
119 FA5 0.401709 0.8625
120 YAP 0.401709 0.851852
121 7DT 0.4 0.883117
122 4UU 0.4 0.829268
123 IMO 0.4 0.833333
124 A3D 0.4 0.85
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: 53
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 NAD IBO 0.666667 0.886076
6 NAP 0.658915 0.934211
7 NAJ 0.645161 0.921053
8 NAJ PYZ 0.638462 0.936709
9 NDO 0.613636 0.909091
10 DND 0.596774 0.922078
11 NXX 0.596774 0.922078
12 ZID 0.585185 0.934211
13 NAQ 0.577778 0.8875
14 NBP 0.576642 0.948718
15 NA0 0.576642 0.922078
16 NAE 0.57037 0.910256
17 TAP 0.569343 0.875
18 NGD 0.565891 0.876543
19 AVV 0.555556 0.911392
20 NDC 0.552448 0.8875
21 AMP NAD 0.550725 0.897436
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 NAD BBN 0.487013 0.835294
27 NMN 0.486239 0.828947
28 NAD CJ3 0.480769 0.806818
29 6AD 0.46281 0.809524
30 NAD NDT 0.454545 0.72449
31 NAD TDB 0.43787 0.67619
32 ADP MG 0.425 0.871795
33 2FA 0.422018 0.831169
34 ADP BEF 0.421488 0.897436
35 BEF ADP 0.421488 0.897436
36 ADP 0.420168 0.883117
37 A2D 0.418803 0.907895
38 NCN 0.417391 0.763158
39 ADP PO3 0.414634 0.906667
40 NJP 0.413793 0.910256
41 CA0 0.413223 0.884615
42 M33 0.413223 0.871795
43 ALF ADP 0.412698 0.910256
44 ADP ALF 0.412698 0.910256
45 NAJ PZO 0.412162 0.864198
46 BA3 0.411765 0.907895
47 ATP MG 0.41129 0.871795
48 OOB 0.410853 0.921053
49 9SN 0.410448 0.961039
50 B4P 0.408333 0.907895
51 AP5 0.408333 0.907895
52 GAP 0.408 0.884615
53 AN2 0.404959 0.871795
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3I9L; Ligand: N1C; Similar sites found: 3
This union binding pocket(no: 1) in the query (biounit: 3i9l.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MPO AMP 0.02704 0.41237 1.96078
2 5J6Y BGC 0.02872 0.41358 5.31915
3 5J6Y GLC 0.02872 0.41358 5.31915
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