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
Ligand no: 1; Ligand: G2Q; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 G2Q 1 1
2 G2R 0.646465 1
3 C1Z 0.576923 0.948052
4 6CG 0.574468 0.8875
5 AVV 0.543689 0.865854
6 G1R 0.495238 0.948718
7 GP3 0.490196 0.936709
8 HHJ 0.487395 0.811765
9 GTP 0.471698 0.961039
10 GDP 0.471154 0.961039
11 GNH 0.466667 0.948718
12 GNP 0.462963 0.936709
13 9GM 0.462963 0.936709
14 GSP 0.462963 0.91358
15 6CE 0.455285 0.818182
16 GCP 0.453704 0.961538
17 AJQ 0.451613 0.858824
18 Y9Z 0.448276 0.892857
19 GNG 0.447917 0.860759
20 9BG 0.444444 0.9125
21 NA7 0.433628 0.923077
22 GMV 0.431193 0.936709
23 A2D 0.43 0.860759
24 GDX 0.429752 0.936709
25 GPD 0.429752 0.914634
26 6CK 0.428571 0.902439
27 GDC 0.423729 0.925
28 GDD 0.423729 0.925
29 GKE 0.423729 0.925
30 5GP 0.423077 0.948052
31 G 0.423077 0.948052
32 R7I 0.422018 0.910256
33 R5I 0.422018 0.910256
34 NGD 0.420635 0.925
35 GDR 0.420168 0.925
36 GFB 0.420168 0.925
37 GTG 0.420168 0.902439
38 G3A 0.416667 0.936709
39 APR 0.415094 0.860759
40 AR6 0.415094 0.860759
41 GPG 0.413793 0.925
42 93A 0.413462 0.804598
43 G5P 0.413223 0.936709
44 G2P 0.410714 0.974359
45 GKD 0.409836 0.925
46 JB2 0.409836 0.925
47 MGP 0.409091 0.925
48 BA3 0.407767 0.860759
49 6G0 0.405405 0.925
50 AP5 0.403846 0.860759
51 B4P 0.403846 0.860759
52 GP2 0.40367 0.974359
53 A1R 0.403509 0.876543
54 GAV 0.403509 0.925
55 JB3 0.401575 0.91358
56 AT4 0.4 0.851852
57 2MD 0.4 0.860465
Ligand no: 2; Ligand: NGD; Similar ligands found: 114
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 GDC 0.581197 0.949367
20 GDD 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 NHD 0.5625 0.897436
34 G2P 0.5625 0.925
35 JB2 0.561983 0.949367
36 DND 0.560976 0.923077
37 NXX 0.560976 0.923077
38 GPG 0.560345 0.974359
39 DBG 0.552239 0.962025
40 8ID 0.552 0.901235
41 NAJ 0.546875 0.922078
42 YGP 0.546219 0.891566
43 ALF 5GP 0.544643 0.879518
44 2MD 0.542636 0.882353
45 MGD 0.541985 0.882353
46 FEG 0.53125 0.892857
47 CAG 0.530303 0.916667
48 GDP AF3 0.529915 0.879518
49 ALF GDP 0.529915 0.879518
50 GDP ALF 0.529915 0.879518
51 GDP 7MG 0.528455 0.949367
52 ZGP 0.527132 0.882353
53 CG2 0.523077 0.925926
54 MD1 0.514706 0.882353
55 PGD 0.514706 0.914634
56 NMN 0.514563 0.831169
57 KB7 0.513274 0.797619
58 G3D 0.508621 0.948052
59 KBD 0.508333 0.841463
60 0O2 0.508333 0.948052
61 U2G 0.507692 0.925926
62 TPG 0.507246 0.833333
63 G4P 0.5 0.948052
64 G G 0.5 0.987013
65 A3D 0.496296 0.910256
66 GMP 0.495146 0.846154
67 KBJ 0.491935 0.811765
68 NAP 0.485714 0.935065
69 FE9 0.485507 0.789474
70 GH3 0.478992 0.935897
71 NDO 0.478571 0.910256
72 3GP 0.468468 0.910256
73 G1G 0.467626 0.9625
74 CNA 0.466667 0.923077
75 BGO 0.462687 0.9375
76 AMP NAD 0.459854 0.897436
77 A G 0.459854 0.974026
78 NBP 0.458333 0.901235
79 U A G G 0.456522 0.974026
80 GCP G 0.456 0.910256
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 6G0 0.441667 0.949367
87 DGI 0.440678 0.888889
88 G A A A 0.438849 0.961538
89 G1R G1R 0.434483 0.962025
90 R5I 0.433333 0.910256
91 R7I 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 G U 0.417266 0.91358
103 9JJ 0.417178 0.879518
104 NCN 0.414414 0.74359
105 GPC 0.412587 0.870588
106 TAP 0.412162 0.876543
107 G G G RPC 0.411348 0.9125
108 N01 0.409722 0.897436
109 NAQ 0.408163 0.888889
110 DGP 0.401709 0.876543
111 G7M 0.401709 0.936709
112 DG 0.401709 0.876543
113 A G C C 0.401361 0.925
114 NAE 0.401361 0.911392
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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