Receptor
PDB id Resolution Class Description Source Keywords
6HOZ 1.77 Å EC: 3.-.-.- ADP-RIBOSYLSERINE HYDROLASE ARH3 OF LATIMERIA CHALUMNAE IN C WITH INOSINE DIPHOSPHATE RIBOSE (IDPR) LATIMERIA CHALUMNAE ADP-RIBOSYLATION ADP-RIBOSE ADPRHL2 ADP-RIBOSYLHYDROLASE HYDROLASE INOSINE DIPHOSPHATE RIBOSE IDPR
Ref.: (ADP-RIBOSYL)HYDROLASES: STRUCTURAL BASIS FOR DIFFE SUBSTRATE RECOGNITION AND INHIBITION. CELL CHEM BIOL V. 25 1533 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
R7I A:404;
B:404;
 Valid;
Valid;
 none;
none;
 submit data
560.301 C15 H22 N4 O15 P2 c1nc2...
GOL A:409;
B:406;
B:409;
A:407;
B:405;
A:408;
A:406;
B:408;
B:407;
A:405;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
R5I A:403;
B:403;
 Valid;
Valid;
 none;
none;
 submit data
560.301 C15 H22 N4 O15 P2 c1nc2...
MG A:402;
B:401;
B:402;
A:401;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
ACT A:410;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6G1P 1.55 Å EC: 3.-.-.- APO FORM OF ADP-RIBOSYLSERINE HYDROLASE ARH3 OF LATIMERIA CH LATIMERIA CHALUMNAE ADP-RIBOSYLATION ADP-RIBOSE ADPRHL2 ADP-RIBOSYLHYDROLASE HYDROLASE
Ref.: (ADP-RIBOSYL)HYDROLASES: STRUCTURAL BASIS FOR DIFFE SUBSTRATE RECOGNITION AND INHIBITION. CELL CHEM BIOL V. 25 1533 2018
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 6HH4 - F2R C21 H35 N9 O15 P2 [H]/N=C(NC....
2 6HGZ - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
3 6G1Q - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
4 6HH5 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
5 6HH3 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
6 6HOZ - R5I C15 H22 N4 O15 P2 c1nc2c(n1[....
7 6G1P - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 5ZQY - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
2 6HH4 - F2R C21 H35 N9 O15 P2 [H]/N=C(NC....
3 6HGZ - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
4 6G1Q - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
5 6HH5 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
6 6HH3 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
7 6HOZ - R5I C15 H22 N4 O15 P2 c1nc2c(n1[....
8 6G1P - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5ZQY - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
2 6HH4 - F2R C21 H35 N9 O15 P2 [H]/N=C(NC....
3 6HGZ - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
4 6G1Q - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
5 6HH5 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
6 6HH3 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
7 6HOZ - R5I C15 H22 N4 O15 P2 c1nc2c(n1[....
8 6G1P - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: R7I; Similar ligands found: 70
No: Ligand ECFP6 Tc MDL keys Tc
1 R5I 1 1
2 R7I 1 1
3 IDP 0.822785 0.972603
4 IMP 0.759494 0.958904
5 G1R 0.648352 0.96
6 NOS 0.620253 0.849315
7 GP3 0.542553 0.922078
8 GDP 0.520833 0.946667
9 GTP 0.520408 0.946667
10 GNH 0.515464 0.934211
11 G2R 0.514563 0.910256
12 GSP 0.51 0.898734
13 AR6 0.505263 0.918919
14 APR 0.505263 0.918919
15 GCP 0.5 0.922078
16 JS2 0.495146 0.898734
17 GNP 0.49505 0.922078
18 9GM 0.49505 0.922078
19 GKE 0.490741 0.935065
20 GDD 0.490741 0.935065
21 GDC 0.490741 0.935065
22 JB2 0.486486 0.935065
23 GKD 0.486486 0.935065
24 GFB 0.486239 0.935065
25 GDR 0.486239 0.935065
26 SIB 0.485149 0.78481
27 6CK 0.481818 0.911392
28 Y9Z 0.477064 0.855422
29 GMV 0.475248 0.922078
30 GDX 0.469027 0.947368
31 5GP 0.46875 0.933333
32 G 0.46875 0.933333
33 GTG 0.459459 0.8875
34 DI 0.458333 0.883117
35 GPD 0.45614 0.9
36 G3A 0.455357 0.922078
37 G5P 0.451327 0.922078
38 JB3 0.449153 0.923077
39 CZF 0.445545 0.932432
40 GP2 0.445545 0.910256
41 GAV 0.443396 0.910256
42 PRT 0.441441 0.958904
43 GPG 0.440367 0.910256
44 G2P 0.438095 0.910256
45 2MD 0.434426 0.845238
46 NGD 0.433333 0.910256
47 A2D 0.431579 0.893333
48 YGP 0.428571 0.853659
49 GDP BEF 0.428571 0.884615
50 GTP MG 0.424528 0.907895
51 MGD 0.424 0.845238
52 ENP 0.422018 0.945946
53 G2Q 0.422018 0.910256
54 ALF 5GP 0.419048 0.841463
55 6SW 0.415842 0.917808
56 CAG 0.412698 0.835294
57 SNI 0.411111 0.813333
58 MD1 0.410853 0.845238
59 M33 0.41 0.881579
60 ITT 0.41 0.866667
61 GDP AF3 0.409091 0.841463
62 GDP ALF 0.409091 0.841463
63 BA3 0.408163 0.893333
64 B4P 0.40404 0.893333
65 AP5 0.40404 0.893333
66 A2R 0.401869 0.906667
67 QBQ 0.4 0.933333
68 PGD 0.4 0.876543
69 AT4 0.4 0.858974
70 93A 0.4 0.831325
Ligand no: 2; Ligand: R5I; Similar ligands found: 70
No: Ligand ECFP6 Tc MDL keys Tc
1 R5I 1 1
2 R7I 1 1
3 IDP 0.822785 0.972603
4 IMP 0.759494 0.958904
5 G1R 0.648352 0.96
6 NOS 0.620253 0.849315
7 GP3 0.542553 0.922078
8 GDP 0.520833 0.946667
9 GTP 0.520408 0.946667
10 GNH 0.515464 0.934211
11 G2R 0.514563 0.910256
12 GSP 0.51 0.898734
13 AR6 0.505263 0.918919
14 APR 0.505263 0.918919
15 GCP 0.5 0.922078
16 JS2 0.495146 0.898734
17 GNP 0.49505 0.922078
18 9GM 0.49505 0.922078
19 GKE 0.490741 0.935065
20 GDD 0.490741 0.935065
21 GDC 0.490741 0.935065
22 JB2 0.486486 0.935065
23 GKD 0.486486 0.935065
24 GFB 0.486239 0.935065
25 GDR 0.486239 0.935065
26 SIB 0.485149 0.78481
27 6CK 0.481818 0.911392
28 Y9Z 0.477064 0.855422
29 GMV 0.475248 0.922078
30 GDX 0.469027 0.947368
31 5GP 0.46875 0.933333
32 G 0.46875 0.933333
33 GTG 0.459459 0.8875
34 DI 0.458333 0.883117
35 GPD 0.45614 0.9
36 G3A 0.455357 0.922078
37 G5P 0.451327 0.922078
38 JB3 0.449153 0.923077
39 CZF 0.445545 0.932432
40 GP2 0.445545 0.910256
41 GAV 0.443396 0.910256
42 PRT 0.441441 0.958904
43 GPG 0.440367 0.910256
44 G2P 0.438095 0.910256
45 2MD 0.434426 0.845238
46 NGD 0.433333 0.910256
47 A2D 0.431579 0.893333
48 YGP 0.428571 0.853659
49 GDP BEF 0.428571 0.884615
50 GTP MG 0.424528 0.907895
51 MGD 0.424 0.845238
52 ENP 0.422018 0.945946
53 G2Q 0.422018 0.910256
54 ALF 5GP 0.419048 0.841463
55 6SW 0.415842 0.917808
56 CAG 0.412698 0.835294
57 SNI 0.411111 0.813333
58 MD1 0.410853 0.845238
59 M33 0.41 0.881579
60 ITT 0.41 0.866667
61 GDP AF3 0.409091 0.841463
62 GDP ALF 0.409091 0.841463
63 BA3 0.408163 0.893333
64 B4P 0.40404 0.893333
65 AP5 0.40404 0.893333
66 A2R 0.401869 0.906667
67 QBQ 0.4 0.933333
68 PGD 0.4 0.876543
69 AT4 0.4 0.858974
70 93A 0.4 0.831325
Similar Ligands (3D)
Ligand no: 1; Ligand: R7I; Similar ligands found: 2
No: Ligand Similarity coefficient
1 A1R 0.9708
2 A3R 0.9300
Ligand no: 2; Ligand: R5I; Similar ligands found: 2
No: Ligand Similarity coefficient
1 A1R 0.9690
2 A3R 0.9018
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6G1P; Ligand: CIT; 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: 6g1p.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6G1P; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6g1p.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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