Receptor
PDB id Resolution Class Description Source Keywords
2SAR 1.8 Å EC: 3.1.27.3 DETERMINATION AND RESTRAINED LEAST-SQUARES REFINEMENT OF THE CRYSTAL STRUCTURES OF RIBONUCLEASE SA AND ITS COMPLEX W ITH 3'-GUANYLIC ACID AT 1.8 ANGSTROMS RESOLUTION STREPTOMYCES AUREOFACIENS HYDROLASE (ENDORIBONUCLEASE)
Ref.: DETERMINATION AND RESTRAINED LEAST-SQUARES REFINEMENT OF THE STRUCTURES OF RIBONUCLEASE SA AND ITS COMPLEX WITH 3'-GUANYLIC ACID AT 1.8 A RESOLUTION. ACTA CRYSTALLOGR.,SECT.B V. 47 240 1991
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3GP A:98;
Valid;
none;
submit data
363.221 C10 H14 N5 O8 P c1nc2...
SO4 A:97;
B:97;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RGE 1.15 Å EC: 3.1.27.3 HYDROLASE, GUANYLORIBONUCLEASE STREPTOMYCES AUREOFACIENS HYDROLASE (GUANYLORIBONUCLEASE)
Ref.: RIBONUCLEASE FROM STREPTOMYCES AUREOFACIENS AT ATOMIC RESOLUTION. ACTA CRYSTALLOGR.,SECT.D V. 52 327 1996
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2SAR - 3GP C10 H14 N5 O8 P c1nc2c(n1[....
2 1RSN - SGP C10 H12 N5 O6 P S c1nc2c(n1[....
3 1GMR - 2GP C10 H14 N5 O8 P c1nc2c(n1[....
4 1GMP - 2GP C10 H14 N5 O8 P c1nc2c(n1[....
5 1RGE - 2GP C10 H14 N5 O8 P c1nc2c(n1[....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DGY - 2GP C10 H14 N5 O8 P c1nc2c(n1[....
2 3D4A - 3GP C10 H14 N5 O8 P c1nc2c(n1[....
3 3D5I - SGP C10 H12 N5 O6 P S c1nc2c(n1[....
4 3DH2 - 3GP C10 H14 N5 O8 P c1nc2c(n1[....
5 2SAR - 3GP C10 H14 N5 O8 P c1nc2c(n1[....
6 1RSN - SGP C10 H12 N5 O6 P S c1nc2c(n1[....
7 1GMR - 2GP C10 H14 N5 O8 P c1nc2c(n1[....
8 1GMP - 2GP C10 H14 N5 O8 P c1nc2c(n1[....
9 1RGE - 2GP C10 H14 N5 O8 P c1nc2c(n1[....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DGY - 2GP C10 H14 N5 O8 P c1nc2c(n1[....
2 3D4A - 3GP C10 H14 N5 O8 P c1nc2c(n1[....
3 3D5I - SGP C10 H12 N5 O6 P S c1nc2c(n1[....
4 3DH2 - 3GP C10 H14 N5 O8 P c1nc2c(n1[....
5 2SAR - 3GP C10 H14 N5 O8 P c1nc2c(n1[....
6 1RSN - SGP C10 H12 N5 O6 P S c1nc2c(n1[....
7 1GMR - 2GP C10 H14 N5 O8 P c1nc2c(n1[....
8 1GMP - 2GP C10 H14 N5 O8 P c1nc2c(n1[....
9 1RGE - 2GP C10 H14 N5 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3GP; Similar ligands found: 103
No: Ligand ECFP6 Tc MDL keys Tc
1 3GP 1 1
2 G3D 0.753086 0.959459
3 2GP 0.733333 0.959459
4 GMP 0.704225 0.853333
5 G4P 0.674419 0.959459
6 5GP 0.65 0.959459
7 G 0.65 0.959459
8 0O2 0.644444 0.959459
9 GDP 0.611765 0.946667
10 GNH 0.604651 0.934211
11 G G 0.602151 0.909091
12 GP3 0.6 0.922078
13 GDP MG 0.597701 0.897436
14 GSP 0.595506 0.898734
15 GP2 0.593023 0.910256
16 GPG 0.591398 0.935065
17 GTP 0.590909 0.946667
18 GDP BEF 0.590909 0.875
19 G2P 0.577778 0.910256
20 G U34 0.576923 0.8875
21 ALF 5GP 0.573034 0.864198
22 GMV 0.573034 0.922078
23 P2G 0.571429 0.932432
24 BEF GDP 0.571429 0.864198
25 GDC 0.56701 0.935065
26 GDD 0.56701 0.935065
27 GKE 0.56701 0.935065
28 G1R 0.566667 0.934211
29 GCP 0.566667 0.922078
30 G C 0.566038 0.898734
31 GAV 0.565217 0.910256
32 G A A A 0.560748 0.922078
33 GNP 0.56044 0.922078
34 G G U 0.56 0.934211
35 P1G 0.55814 0.92
36 GTP MG 0.554348 0.897436
37 GCP G 0.548387 0.909091
38 GDP ALF 0.536842 0.864198
39 GDP AF3 0.536842 0.864198
40 G2R 0.53125 0.910256
41 SGP 0.517241 0.871795
42 GFB 0.514852 0.910256
43 GDR 0.514852 0.910256
44 GKD 0.514563 0.935065
45 U A G G 0.513514 0.909091
46 YGP 0.51 0.876543
47 G3A 0.509804 0.922078
48 6CK 0.509804 0.8875
49 BGO 0.509259 0.898734
50 U2G 0.509259 0.911392
51 G G G RPC 0.509091 0.897436
52 DG 0.505747 0.909091
53 DGP 0.505747 0.909091
54 GH3 0.505263 0.946667
55 Y9Z 0.504951 0.878049
56 G5P 0.504854 0.922078
57 APC G U 0.504425 0.909091
58 GTG 0.5 0.8875
59 CG2 0.5 0.911392
60 JB2 0.5 0.910256
61 3AM 0.5 0.90411
62 GPD 0.495238 0.876543
63 GDX 0.495238 0.922078
64 GPX 0.494845 0.92
65 GDP 7MG 0.490385 0.886076
66 DGI 0.48913 0.897436
67 JB3 0.486239 0.898734
68 G G G C 0.482759 0.8875
69 GGM 0.482143 0.876543
70 A G C C 0.478632 0.886076
71 PCG 0.478261 0.932432
72 35G 0.478261 0.932432
73 C2E 0.478261 0.92
74 A G U 0.47619 0.8875
75 5GP 5GP 0.473118 0.906667
76 2MD 0.469027 0.845238
77 DGT 0.46875 0.897436
78 FEG 0.468468 0.855422
79 NGD 0.468468 0.910256
80 DG DG 0.465347 0.8875
81 ZGP 0.464286 0.845238
82 G C C C 0.46281 0.898734
83 GPC 0.456897 0.878049
84 MGD 0.456897 0.845238
85 U G A 0.449612 0.8875
86 CAG 0.444444 0.835294
87 PGD O 0.442623 0.806818
88 I2C FE2 CMO CMO 0.440678 0.786517
89 G1R G1R 0.434426 0.875
90 TPG 0.434426 0.797753
91 DBG 0.434426 0.898734
92 UCG 0.430894 0.910256
93 MD1 0.429752 0.845238
94 PGD 0.429752 0.876543
95 G1G 0.425 0.876543
96 FE9 0.421488 0.755319
97 1YD 0.416667 0.92
98 4BW 0.416667 0.92
99 3ZE 0.410526 0.858974
100 CGP 0.410256 0.888889
101 DC DG 0.40678 0.865854
102 A3P 0.402174 0.891892
103 G4M 0.401515 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RGE; Ligand: 2GP; Similar sites found: 67
This union binding pocket(no: 1) in the query (biounit: 1rge.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HRL SIA GAL SIA BGC NGA CEQ 0.005593 0.42423 None
2 3W2E NAD 0.03007 0.42383 None
3 3W2E FAD 0.03007 0.42383 None
4 4XJC TTP 0.01426 0.41852 None
5 4LRJ ANP 0.01405 0.41215 None
6 3LQV ADE 0.01633 0.40357 None
7 4J6W CTP 0.03571 0.40709 2.43902
8 4N02 FNR 0.03003 0.4062 3.125
9 4YNM SAM 0.02319 0.40163 3.125
10 2X4Z X4Z 0.003583 0.46463 4.16667
11 2F57 23D 0.001722 0.45471 4.16667
12 3KRR DQX 0.02959 0.43487 4.16667
13 1HV9 UD1 0.01923 0.42156 4.16667
14 2DT9 THR 0.007896 0.41491 4.16667
15 3TNF GNP 0.03766 0.40319 4.16667
16 1S7G NAD 0.0159 0.42715 5.20833
17 4CNK FAD 0.03088 0.42206 5.20833
18 3VPD ANP 0.01917 0.41191 5.20833
19 3JDW ORN 0.0165 0.40878 5.20833
20 4GJ3 0XP 0.04712 0.40156 5.20833
21 2XK9 XK9 0.01057 0.43955 6.25
22 3TKI S25 0.02871 0.42979 6.25
23 5EOB 5QQ 0.04138 0.42058 6.25
24 5UR1 YY9 0.02928 0.41362 6.25
25 3IU9 T07 0.04162 0.41142 6.25
26 2PT9 2MH 0.0405 0.40948 6.25
27 4PNE SAH 0.02472 0.40844 6.25
28 1LRW PQQ 0.02461 0.40411 6.25
29 3H8V ATP 0.02541 0.40222 6.25
30 4LFL TG6 0.01752 0.4011 6.25
31 4EUU BX7 0.005773 0.44421 7.29167
32 2R3A SAM 0.005244 0.43582 7.29167
33 5GRF ADP 0.01141 0.43238 7.29167
34 5FI4 5XV 0.0118 0.42625 7.29167
35 4GU5 FAD 0.02024 0.41943 7.29167
36 4C2V YJA 0.02914 0.41252 7.29167
37 4DXJ 0M9 0.02719 0.41346 8.33333
38 4DXJ IPE 0.03007 0.41341 8.33333
39 2OFV 242 0.04077 0.4087 8.33333
40 5SZH GNP 0.02861 0.40816 8.33333
41 2XVD AS6 0.03207 0.40655 8.33333
42 2H8H H8H 0.02376 0.40126 8.33333
43 5K2M ADP 0.03517 0.40098 8.33333
44 3UDZ ADP 0.0267 0.40007 8.33333
45 3OOI SAM 0.0229 0.40469 9.375
46 2QTZ FAD 0.02548 0.40006 9.375
47 2WTX UDP 0.03592 0.41261 10.4167
48 2WTX VDO 0.04381 0.40558 10.4167
49 5VC5 96M 0.008434 0.43825 11.4583
50 3H9R TAK 0.003067 0.43594 11.4583
51 4N70 2HX 0.04941 0.41366 11.4583
52 4ASE AV9 0.03037 0.40585 11.4583
53 4BKJ STI 0.006237 0.44923 12.5
54 2X2M X2M 0.01597 0.41731 12.5
55 1EHI ADP 0.01845 0.40846 12.5
56 3PE2 E1B 0.02843 0.42514 13.5417
57 3KRL KRL 0.01918 0.41268 14.5833
58 3WV1 WHH 0.01358 0.44358 15.625
59 4F9C 0SX 0.01323 0.41214 15.625
60 1OBD ATP 0.0149 0.40589 15.625
61 1YNH SUO 0.02718 0.40822 17.7083
62 3WVR AMP 0.01194 0.41369 19.7917
63 4IZC 1GZ 0.02856 0.41557 20.8333
64 5BV3 M7G 0.01895 0.40873 23.9583
65 2XG5 EC5 0.007925 0.40988 27.0833
66 2XG5 EC2 0.007925 0.40988 27.0833
67 3AHW 2AM 0.0005695 0.47833 30.2083
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