-->
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: 136
No: Ligand ECFP6 Tc MDL keys Tc
1 AVV 1 1
2 HFD 0.752941 0.948052
3 A2D 0.573034 0.896104
4 6AD 0.556701 0.821429
5 NFD 0.555556 0.911392
6 2FA 0.554217 0.844156
7 G2R 0.553398 0.865854
8 APR 0.547368 0.896104
9 AR6 0.547368 0.896104
10 G2Q 0.543689 0.865854
11 NA7 0.543689 0.935065
12 BA3 0.543478 0.896104
13 AP5 0.537634 0.896104
14 B4P 0.537634 0.896104
15 ADP 0.521277 0.896104
16 HEJ 0.520833 0.896104
17 ATP 0.520833 0.896104
18 AT4 0.515789 0.8625
19 AN2 0.515789 0.884615
20 AQP 0.515464 0.896104
21 5FA 0.515464 0.896104
22 M33 0.510417 0.884615
23 AGS 0.510204 0.851852
24 AD9 0.510204 0.873418
25 SAP 0.510204 0.851852
26 A1R 0.509615 0.911392
27 ACP 0.505155 0.897436
28 3OD 0.504673 0.873418
29 ACQ 0.5 0.897436
30 ANP 0.5 0.873418
31 A3R 0.495238 0.911392
32 ADX 0.494845 0.811765
33 CA0 0.494845 0.873418
34 A22 0.490385 0.884615
35 ATF 0.490196 0.935065
36 9X8 0.485981 0.851852
37 OAD 0.485981 0.873418
38 6YZ 0.485437 0.897436
39 50T 0.474747 0.860759
40 ABM 0.473684 0.848101
41 A 0.473118 0.87013
42 AMP 0.473118 0.87013
43 APC 0.47 0.910256
44 PRX 0.47 0.85
45 ADQ 0.46729 0.873418
46 RGT 0.464286 0.8625
47 BIS 0.463636 0.911392
48 HDV 0.461538 0.897436
49 25L 0.459459 0.884615
50 TXD 0.457627 0.864198
51 NXX 0.457627 0.8625
52 DND 0.457627 0.8625
53 EO7 0.453608 0.795455
54 5AL 0.451923 0.860759
55 RBY 0.45098 0.910256
56 ADV 0.45098 0.910256
57 ITT 0.45 0.846154
58 AU1 0.45 0.873418
59 71V 0.44898 0.819277
60 AP2 0.44898 0.910256
61 A12 0.44898 0.910256
62 6V0 0.445378 0.831325
63 NAI 0.445378 0.841463
64 5SV 0.444444 0.831325
65 25A 0.444444 0.871795
66 SRP 0.443396 0.8625
67 TAT 0.442308 0.8625
68 T99 0.442308 0.8625
69 PAJ 0.440367 0.821429
70 4AD 0.440367 0.875
71 T5A 0.439024 0.847059
72 SRA 0.4375 0.82716
73 TXA 0.4375 0.8625
74 00A 0.436364 0.8875
75 DLL 0.436364 0.860759
76 AHX 0.436364 0.853659
77 AFH 0.435897 0.936709
78 CNA 0.435484 0.8625
79 NAX 0.433333 0.833333
80 DQV 0.432203 0.884615
81 GTA 0.432203 0.802326
82 F2R 0.432 0.804598
83 8QN 0.431193 0.860759
84 OOB 0.431193 0.860759
85 9SN 0.429825 0.9
86 OMR 0.429752 0.835294
87 TXE 0.429752 0.864198
88 PR8 0.428571 0.855422
89 ADJ 0.427419 0.835294
90 G3A 0.42735 0.831325
91 AMO 0.427273 0.886076
92 AP0 0.42623 0.831325
93 48N 0.425 0.853659
94 NB8 0.424779 0.853659
95 G5P 0.423729 0.831325
96 ADP PO3 0.423077 0.87013
97 XAH 0.422414 0.823529
98 MAP 0.422018 0.851852
99 UP5 0.421488 0.851852
100 ADP ALF 0.420561 0.875
101 ALF ADP 0.420561 0.875
102 A A A 0.419643 0.909091
103 3UK 0.419643 0.85
104 9ZA 0.418182 0.819277
105 9ZD 0.418182 0.819277
106 HF7 0.416667 0.873418
107 139 0.416 0.855422
108 WAQ 0.415929 0.8875
109 LAD 0.415929 0.843373
110 B5V 0.415929 0.839506
111 2FD 0.414894 0.846154
112 4TC 0.414634 0.853659
113 B5Y 0.413793 0.829268
114 A2R 0.412844 0.884615
115 G1R 0.412844 0.819277
116 PTJ 0.412281 0.809524
117 1ZZ 0.412281 0.823529
118 FYA 0.412281 0.884615
119 ME8 0.412281 0.802326
120 A4P 0.41129 0.766667
121 BTX 0.40625 0.825581
122 COD 0.40625 0.818182
123 NAD 0.40625 0.860759
124 GP3 0.40566 0.831325
125 VO4 ADP 0.40367 0.860759
126 ADP VO4 0.40367 0.860759
127 5AS 0.401961 0.747253
128 GAP 0.401869 0.82716
129 FA5 0.401709 0.8625
130 B5M 0.401709 0.829268
131 YAP 0.401709 0.851852
132 A3D 0.4 0.85
133 IMO 0.4 0.833333
134 80F 0.4 0.804598
135 4UU 0.4 0.829268
136 7DT 0.4 0.883117
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: 48
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 NXX 0.596774 0.922078
9 DND 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 HFD 0.5625 0.935065
19 AVV 0.555556 0.911392
20 NDC 0.552448 0.8875
21 8ID 0.550388 0.948718
22 NDE 0.549296 0.922078
23 N01 0.525547 0.921053
24 CNA 0.511111 0.922078
25 NMN 0.486239 0.828947
26 6AD 0.46281 0.809524
27 9JJ 0.445122 0.925
28 2FA 0.422018 0.831169
29 ADP 0.420168 0.883117
30 A2D 0.418803 0.907895
31 NCN 0.417391 0.763158
32 ADP PO3 0.414634 0.906667
33 NJP 0.413793 0.910256
34 M33 0.413223 0.871795
35 CA0 0.413223 0.884615
36 DQV 0.413043 0.921053
37 ADP ALF 0.412698 0.910256
38 ALF ADP 0.412698 0.910256
39 NAJ PZO 0.412162 0.864198
40 BA3 0.411765 0.907895
41 OOB 0.410853 0.921053
42 9SN 0.410448 0.961039
43 B4P 0.408333 0.907895
44 AP5 0.408333 0.907895
45 GAP 0.408 0.884615
46 AT4 0.404959 0.85
47 AN2 0.404959 0.871795
48 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: 22
This union binding pocket(no: 1) in the query (biounit: 3i9l.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4Z7X 3CX 1.68067
2 3VOZ 04A 2.32558
3 1MFI FHC 2.63158
4 1LT3 GAL BGC 2.91667
5 3S5W ONH 3.10078
6 4U8P UDP 3.48837
7 5W7B MYR 3.5461
8 4RYV ZEA 3.87097
9 2Q3M MLA 4.26357
10 6BR8 PGV 4.36508
11 2VMG MBG 4.4586
12 4NYT PC 4.60829
13 2C3H GLC GLC 5.10204
14 4UP4 GAL NAG 5.81395
15 4YDU ADP 6.97674
16 4RHS SIA SIA GAL 10.6557
17 2FPU HSO 13.0682
18 4DS0 A2G GAL NAG FUC 14.7239
19 1A5Z FBP 14.7287
20 5L2R MLA 18.9922
21 5Z84 CHD 28.2353
22 5W97 CHD 28.2353
APoc FAQ
Feedback