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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 253 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 209 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 173 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
Ligand no: 1; Ligand: R7I; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 R7I 1 1
2 R5I 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 APR 0.505263 0.918919
14 AR6 0.505263 0.918919
15 GCP 0.5 0.922078
16 JS2 0.495146 0.898734
17 9GM 0.49505 0.922078
18 GNP 0.49505 0.922078
19 GDC 0.490741 0.935065
20 GDD 0.490741 0.935065
21 GKE 0.490741 0.935065
22 GKD 0.486486 0.935065
23 JB2 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 GP2 0.445545 0.910256
40 GAV 0.443396 0.910256
41 PRT 0.441441 0.958904
42 GPG 0.440367 0.910256
43 G2P 0.438095 0.910256
44 2MD 0.434426 0.845238
45 NGD 0.433333 0.910256
46 A2D 0.431579 0.893333
47 YGP 0.428571 0.853659
48 MGD 0.424 0.845238
49 ENP 0.422018 0.945946
50 G2Q 0.422018 0.910256
51 ALF 5GP 0.419048 0.841463
52 6SW 0.415842 0.917808
53 CAG 0.412698 0.835294
54 SNI 0.411111 0.813333
55 MD1 0.410853 0.845238
56 M33 0.41 0.881579
57 ITT 0.41 0.866667
58 GDP ALF 0.409091 0.841463
59 ALF GDP 0.409091 0.841463
60 GDP AF3 0.409091 0.841463
61 BA3 0.408163 0.893333
62 B4P 0.40404 0.893333
63 AP5 0.40404 0.893333
64 A2R 0.401869 0.906667
65 PGD 0.4 0.876543
66 93A 0.4 0.831325
67 AT4 0.4 0.858974
Ligand no: 2; Ligand: R5I; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 R7I 1 1
2 R5I 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 APR 0.505263 0.918919
14 AR6 0.505263 0.918919
15 GCP 0.5 0.922078
16 JS2 0.495146 0.898734
17 9GM 0.49505 0.922078
18 GNP 0.49505 0.922078
19 GDC 0.490741 0.935065
20 GDD 0.490741 0.935065
21 GKE 0.490741 0.935065
22 GKD 0.486486 0.935065
23 JB2 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 GP2 0.445545 0.910256
40 GAV 0.443396 0.910256
41 PRT 0.441441 0.958904
42 GPG 0.440367 0.910256
43 G2P 0.438095 0.910256
44 2MD 0.434426 0.845238
45 NGD 0.433333 0.910256
46 A2D 0.431579 0.893333
47 YGP 0.428571 0.853659
48 MGD 0.424 0.845238
49 ENP 0.422018 0.945946
50 G2Q 0.422018 0.910256
51 ALF 5GP 0.419048 0.841463
52 6SW 0.415842 0.917808
53 CAG 0.412698 0.835294
54 SNI 0.411111 0.813333
55 MD1 0.410853 0.845238
56 M33 0.41 0.881579
57 ITT 0.41 0.866667
58 GDP ALF 0.409091 0.841463
59 ALF GDP 0.409091 0.841463
60 GDP AF3 0.409091 0.841463
61 BA3 0.408163 0.893333
62 B4P 0.40404 0.893333
63 AP5 0.40404 0.893333
64 A2R 0.401869 0.906667
65 PGD 0.4 0.876543
66 93A 0.4 0.831325
67 AT4 0.4 0.858974
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: 79
This union binding pocket(no: 1) in the query (biounit: 6g1p.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5AHS SIN 1.14286
2 5MB4 NDG 1.42857
3 4CSD MFU 1.47059
4 5OSW DIU 1.71429
5 3A1I UNU 1.71429
6 2VVT DGL 1.72414
7 3KP6 SAL 1.98676
8 4XAR 40F 2
9 3PLN U5P 2
10 2C7G FAD 2
11 2C7G ODP 2
12 5Y77 KYN 2
13 3LL5 IP8 2.00803
14 4WAS COO 2.28571
15 6F5W KG1 2.28571
16 4WAS NAP 2.28571
17 5NTH BB2 2.28571
18 3MAN BMA BMA MAN 2.31788
19 4FBL SPD 2.4911
20 2BZ1 TAU 2.55102
21 1K4M CIT 2.8169
22 1VR0 3SL 2.83401
23 2Z49 AMG 2.85714
24 2B56 U5P 2.85714
25 1USI PHE 2.89017
26 4LPS GDP 2.89256
27 1ON3 DXX 3.14286
28 3L4N GSH 3.14961
29 1OS7 TAU 3.18021
30 2IOY RIP 3.18021
31 4RW3 DKA 3.31126
32 5TXR PLP 3.42857
33 1H70 CIR 3.52941
34 2GZM DGL 3.74532
35 1HSL HIS 3.78151
36 2ZWI C5P 4
37 2E4U GLU 4
38 5ME4 HP4 4.0146
39 6BYF CIT 4.11765
40 1RPJ ALL 4.16667
41 2HXW FLC 4.21941
42 3WGT FAD 4.32277
43 2DWU DGL 4.34783
44 2GN3 MAN 4.36508
45 2GN3 MMA 4.36508
46 5EQ8 HSO 4.69314
47 4OR7 25U 4.84848
48 5I60 67W 4.85714
49 2HJ4 PNZ 4.85714
50 2WPB ZZI 4.93421
51 1RJW ETF 5.01475
52 5C9P FUC 5.14286
53 3KH5 ADP 5.35714
54 5HWK BEZ 5.41667
55 3QDK QDK 5.42857
56 1GJW GLC 5.42857
57 1DRJ RIP 5.53506
58 1LT3 GAL BGC 5.82524
59 1LTT GAL BGC 5.82524
60 2JFQ DGL 5.94406
61 1WUU GLA 6
62 3UG4 AHR 6.15079
63 3A2Q ACA ACA 6.28571
64 6HKE LMR 6.28931
65 3L6C MLI 6.48968
66 4URF 1PS 7.25806
67 1ZUW DGL 7.35294
68 4P87 4NP 7.71429
69 1PFK ADP 7.8125
70 5YKT PMP 8.57143
71 1E4E PHY 9.32945
72 2JK0 ASP 9.84615
73 1XXA ARG 10.2564
74 5XSJ XYP 12.1622
75 3K1X DBX 13.0769
76 1OYF MHN 16.5289
77 4G2R H1L 16.5714
78 6G28 AR6 36.5714
79 2WOE AR6 43.4783
Pocket No.: 2; Query (leader) PDB : 6G1P; Ligand: CIT; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 6g1p.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3V2Q PLM None
2 2A9G ARG 1.42857
3 4TQK NAG 2
4 4XAQ 40F 2
5 1T3D CYS 2.07612
6 4GNC ASO 2.34114
7 5FCF GLY GLY GLY 2.57143
8 3BOF HCS 2.57143
9 2Z48 NGA 2.85714
10 3NV6 CAM 3.42857
11 3OBT SLB 3.71429
12 5Z0A NAG 3.71429
13 2WZF BGC 4
14 2GNK ATP 4.46429
15 4O48 ASP 4.81928
16 4DE3 DN8 4.94297
17 6F90 MVL 5.14286
18 4RYV ZEA 5.16129
19 1FWV SGA MAG FUC 5.97015
20 2CI5 HCS 6.33803
21 2PYU IMP 6.39269
22 5LQ8 GB 6.73759
23 4LHD GLY 10.8571
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