Receptor
PDB id Resolution Class Description Source Keywords
3ZWO 2 Å EC: 3.2.2.5 CRYSTAL STRUCTURE OF ADP RIBOSYL CYCLASE COMPLEXED WITH REACTION INTERMEDIATE APLYSIA CALIFORNICA HYDROLASE CD38 HYDROLYSIS NAD SUBSTRATE SPECIFICITY
Ref.: STRUCTURAL STUDIES OF INTERMEDIATES ALONG THE CYCLI PATHWAY OF APLYSIA ADP-RIBOSYL CYCLASE. J.MOL.BIOL. V. 415 514 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G2Q A:301;
B:301;
C:301;
E:301;
G:301;
H:301;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
 submit data
559.316 C15 H23 N5 O14 P2 c1nc2...
NGD F:5573;
 Valid;
 none;
 submit data
680.432 C21 H28 N7 O15 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 (2D)
Ligand no: 1; Ligand: G2Q; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 G2Q 1 1
2 G2R 0.646465 1
3 GZ0 0.62963 0.9375
4 C1Z 0.576923 0.948052
5 6CG 0.574468 0.8875
6 38V 0.552846 0.95
7 AVV 0.543689 0.865854
8 CZF 0.5 0.897436
9 G1R 0.495238 0.948718
10 GP3 0.490196 0.936709
11 HHJ 0.487395 0.811765
12 GTP 0.471698 0.961039
13 GDP 0.471154 0.961039
14 GNH 0.466667 0.948718
15 GSP 0.462963 0.91358
16 GNP 0.462963 0.936709
17 9GM 0.462963 0.936709
18 NYZ 0.461538 0.949367
19 6CE 0.455285 0.818182
20 GCP 0.453704 0.961538
21 AJQ 0.451613 0.858824
22 Y9Z 0.448276 0.892857
23 GNG 0.447917 0.860759
24 9BG 0.444444 0.9125
25 NA7 0.433628 0.923077
26 GMV 0.431193 0.936709
27 A2D 0.43 0.860759
28 GDX 0.429752 0.936709
29 GPD 0.429752 0.914634
30 6CK 0.428571 0.902439
31 QBQ 0.425926 0.948052
32 GKE 0.423729 0.925
33 GDC 0.423729 0.925
34 GDD 0.423729 0.925
35 G 0.423077 0.948052
36 5GP 0.423077 0.948052
37 R7I 0.422018 0.910256
38 R5I 0.422018 0.910256
39 NGD 0.420635 0.925
40 GFB 0.420168 0.925
41 GTG 0.420168 0.902439
42 GDR 0.420168 0.925
43 G3A 0.416667 0.936709
44 APR 0.415094 0.860759
45 AR6 0.415094 0.860759
46 GPG 0.413793 0.925
47 93A 0.413462 0.804598
48 G5P 0.413223 0.936709
49 G2P 0.410714 0.974359
50 GKD 0.409836 0.925
51 JB2 0.409836 0.925
52 MGP 0.409091 0.925
53 BA3 0.407767 0.860759
54 6G0 0.405405 0.925
55 AP5 0.403846 0.860759
56 B4P 0.403846 0.860759
57 GP2 0.40367 0.974359
58 A1R 0.403509 0.876543
59 GAV 0.403509 0.925
60 JB3 0.401575 0.91358
61 2MD 0.4 0.860465
62 AT4 0.4 0.851852
Ligand no: 2; Ligand: NGD; Similar ligands found: 111
No: Ligand ECFP6 Tc MDL keys Tc
1 NGD 1 1
2 GP3 0.673267 0.987013
3 G1R 0.657143 0.948718
4 G2R 0.651376 0.925
5 GDP 0.650485 0.961039
6 GTP 0.647619 0.961039
7 GNH 0.644231 0.948718
8 GSP 0.635514 0.91358
9 GCP 0.626168 0.936709
10 Y9Z 0.622807 0.870588
11 GNP 0.62037 0.936709
12 9GM 0.62037 0.936709
13 GTG 0.617391 0.974684
14 G 0.601942 0.948052
15 5GP 0.601942 0.948052
16 GMV 0.601852 0.936709
17 GDX 0.583333 0.961538
18 GKE 0.581197 0.949367
19 GDD 0.581197 0.949367
20 GDC 0.581197 0.949367
21 GDR 0.576271 0.949367
22 GFB 0.576271 0.949367
23 GKD 0.575 0.949367
24 NAD 0.574803 0.922078
25 GP2 0.574074 0.925
26 JB3 0.572581 0.9375
27 6CK 0.571429 0.925926
28 G3A 0.571429 0.987013
29 GPD 0.570248 0.914634
30 G5P 0.566667 0.987013
31 GAV 0.566372 0.925
32 NFD 0.565891 0.876543
33 G2P 0.5625 0.925
34 NHD 0.5625 0.897436
35 JB2 0.561983 0.949367
36 DND 0.560976 0.923077
37 GPG 0.560345 0.974359
38 GDP BEF 0.553571 0.924051
39 DBG 0.552239 0.962025
40 8ID 0.552 0.901235
41 GTP MG 0.548673 0.948052
42 NAJ 0.546875 0.922078
43 YGP 0.546219 0.891566
44 ALF 5GP 0.544643 0.879518
45 2MD 0.542636 0.882353
46 MGD 0.541985 0.882353
47 NAD IBO 0.539683 0.909091
48 NAD TDB 0.539683 0.909091
49 A7R 0.532787 0.8625
50 FEG 0.53125 0.892857
51 CAG 0.530303 0.916667
52 GDP AF3 0.529915 0.879518
53 GDP ALF 0.529915 0.879518
54 GDP 7MG 0.528455 0.949367
55 ZGP 0.527132 0.882353
56 CG2 0.523077 0.925926
57 MD1 0.514706 0.882353
58 PGD 0.514706 0.914634
59 NMN 0.514563 0.831169
60 KB7 0.513274 0.797619
61 G3D 0.508621 0.948052
62 KBD 0.508333 0.841463
63 0O2 0.508333 0.948052
64 U2G 0.507692 0.925926
65 TPG 0.507246 0.833333
66 G4P 0.5 0.948052
67 A3D 0.496296 0.910256
68 GMP 0.495146 0.846154
69 KBJ 0.491935 0.811765
70 NAP 0.485714 0.935065
71 FE9 0.485507 0.789474
72 GH3 0.478992 0.935897
73 NDO 0.478571 0.910256
74 3GP 0.468468 0.910256
75 G1G 0.467626 0.9625
76 CNA 0.466667 0.923077
77 BGO 0.462687 0.9375
78 QBQ 0.461538 0.948052
79 AMP NAD 0.459854 0.897436
80 NBP 0.458333 0.901235
81 G4M 0.453333 0.894118
82 GGM 0.452555 0.914634
83 DGT 0.45 0.888889
84 GPX 0.447154 0.910256
85 MGP 0.445378 0.949367
86 I2C FE2 CMO CMO 0.443662 0.822222
87 6G0 0.441667 0.949367
88 DGI 0.440678 0.888889
89 G1R G1R 0.434483 0.962025
90 R7I 0.433333 0.910256
91 R5I 0.433333 0.910256
92 PGD O 0.431507 0.863636
93 AKW 0.430657 0.926829
94 2GP 0.429825 0.923077
95 ZID 0.424658 0.935065
96 IDP 0.423729 0.935065
97 NNR 0.421569 0.705128
98 G C 0.421429 0.91358
99 GTA 0.421053 0.974684
100 G2Q 0.420635 0.925
101 NA0 0.418919 0.923077
102 9JJ 0.417178 0.879518
103 NCN 0.414414 0.74359
104 GPC 0.412587 0.870588
105 TAP 0.412162 0.876543
106 N01 0.409722 0.897436
107 NAQ 0.408163 0.888889
108 DG 0.401709 0.876543
109 G7M 0.401709 0.936709
110 DGP 0.401709 0.876543
111 NAE 0.401361 0.911392
Similar Ligands (3D)
Ligand no: 1; Ligand: G2Q; Similar ligands found: 1
No: Ligand Similarity coefficient
1 CGR 0.9329
Ligand no: 2; Ligand: NGD; 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 : 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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