Receptor
PDB id Resolution Class Description Source Keywords
4XSG 1.8 Å NON-ENZYME: OTHER THE COMPLEX STRUCTURE OF C3CER EXOENZYME AND GTP BOUND RHOA STATE) HOMO SAPIENS ADP RIBOSE TRANSFERASES BACTERIAL TOXINS SIGNALING PROTEINTRANSFERASE COMPLEX
Ref.: RHO GTPASE RECOGNITION BY C3 EXOENZYME BASED ON C3-COMPLEX STRUCTURE. J.BIOL.CHEM. V. 290 19423 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:301;
B:302;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MG A:202;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
GSP A:201;
Valid;
none;
submit data
539.246 C10 H16 N5 O13 P3 S c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XSH 2.5 Å NON-ENZYME: OTHER THE COMPLEX STRUCTURE OF C3CER EXOENZYME AND GTP BOUND RHOA BOUND STATE) HOMO SAPIENS ADP RIBOSE TRANSFERASES BACTERIAL TOXINS SIGNALING PROTEINTRANSFERASE COMPLEX
Ref.: RHO GTPASE RECOGNITION BY C3 EXOENZYME BASED ON C3-COMPLEX STRUCTURE. J.BIOL.CHEM. V. 290 19423 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4XSH - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
2 5BWM - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 4XSG - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5M70 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
2 5M6X - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
3 1OW3 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
4 4XSG - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
5 3LXR - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
6 3LWN - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
7 3LW8 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
8 4XOI - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
9 6BCA - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
10 5IRC - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
11 5HPY - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
12 6BC0 - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
13 2GCO - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
14 1CXZ - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
15 4D0N - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 1HE1 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
2 5M70 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
3 5M6X - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
4 1OW3 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
5 2WMO - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
6 2WMN - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
7 2NGR - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
8 4XSG - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
9 3LXR - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
10 3LWN - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
11 3LW8 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
12 4XOI - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
13 6BCA - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
14 1E96 Kd = 2.7 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
15 5IRC - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
16 5HPY - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
17 6BC0 - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
18 2GCO - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
19 1CXZ - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
20 4YC7 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
21 4D0N - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSP; Similar ligands found: 139
No: Ligand ECFP6 Tc MDL keys Tc
1 GSP 1 1
2 GP3 0.897436 0.925
3 GTP 0.853659 0.948718
4 GNH 0.829268 0.936709
5 GDP 0.817073 0.948718
6 G1R 0.8 0.936709
7 GCP 0.77907 0.925
8 GNP 0.770115 0.925
9 9GM 0.770115 0.925
10 GMV 0.767442 0.925
11 G 0.756098 0.935897
12 5GP 0.756098 0.935897
13 G2R 0.747253 0.91358
14 GDD 0.744681 0.91358
15 GDC 0.744681 0.91358
16 GKE 0.744681 0.91358
17 GPG 0.73913 0.91358
18 GTG 0.736842 0.891566
19 G3A 0.729167 0.925
20 G5P 0.721649 0.925
21 GDR 0.71875 0.91358
22 GFB 0.71875 0.91358
23 GAV 0.714286 0.987179
24 GP2 0.712644 0.91358
25 6CK 0.71134 0.891566
26 Y9Z 0.708333 0.860465
27 JB2 0.69697 0.91358
28 GKD 0.69697 0.91358
29 G2P 0.692308 0.91358
30 GDX 0.69 0.925
31 GPD 0.69 0.880952
32 ALF 5GP 0.67033 0.847059
33 0O2 0.666667 0.935897
34 YGP 0.663265 0.858824
35 JB3 0.657143 0.902439
36 GDP ALF 0.645833 0.847059
37 GDP AF3 0.645833 0.847059
38 ALF GDP 0.645833 0.847059
39 GMP 0.641975 0.835443
40 G3D 0.638298 0.935897
41 NGD 0.635514 0.91358
42 2MD 0.633027 0.894118
43 CAG 0.630631 0.840909
44 G4P 0.625 0.935897
45 FEG 0.62037 0.83908
46 U2G 0.62037 0.891566
47 G G 0.617647 0.901235
48 MGD 0.616071 0.894118
49 ZGP 0.614679 0.872093
50 CG2 0.609091 0.891566
51 TPG 0.598291 0.804348
52 3GP 0.595506 0.898734
53 GDP 7MG 0.590476 0.86747
54 GH3 0.581633 0.924051
55 PGD 0.581197 0.926829
56 MD1 0.581197 0.894118
57 2GP 0.577778 0.911392
58 GCP G 0.563107 0.875
59 DGT 0.561224 0.878049
60 DBG 0.558333 0.902439
61 G1G 0.550847 0.880952
62 AGS 0.547368 0.924051
63 SAP 0.547368 0.924051
64 FE9 0.546219 0.8
65 A G 0.543103 0.888889
66 G4M 0.539062 0.840909
67 U A G G 0.538462 0.888889
68 G A A A 0.529915 0.878049
69 MGP 0.525253 0.91358
70 GPX 0.524272 0.898734
71 BGO 0.521739 0.879518
72 DGI 0.520408 0.878049
73 6G0 0.52 0.91358
74 IDP 0.515464 0.923077
75 R7I 0.51 0.898734
76 R5I 0.51 0.898734
77 GGM 0.508475 0.858824
78 G1R G1R 0.508065 0.879518
79 PGD O 0.504 0.875
80 AKW 0.495726 0.915663
81 G U 0.491525 0.857143
82 GTA 0.486726 0.891566
83 P2G 0.484536 0.839506
84 GPC 0.483607 0.83908
85 G C 0.483333 0.857143
86 P1G 0.474747 0.829268
87 DG 0.474227 0.865854
88 DGP 0.474227 0.865854
89 BA3 0.46875 0.85
90 IMP 0.463918 0.910256
91 B4P 0.463918 0.85
92 AP5 0.463918 0.85
93 G2Q 0.462963 0.91358
94 G G G RPC 0.459016 0.833333
95 APC G U 0.456 0.843373
96 ATP 0.45 0.873418
97 HEJ 0.45 0.873418
98 G G G C 0.448819 0.869048
99 A2D 0.447917 0.85
100 5FA 0.445545 0.873418
101 AQP 0.445545 0.873418
102 A G C C 0.445312 0.86747
103 G7M 0.444444 0.901235
104 G U34 0.442623 0.847059
105 01G 0.442478 0.860465
106 ITT 0.44 0.825
107 SGP 0.44 0.876543
108 HFD 0.436893 0.831325
109 G C C C 0.431818 0.879518
110 AT4 0.43 0.911392
111 AN2 0.43 0.8625
112 DG DG 0.428571 0.825581
113 A4P 0.42623 0.829545
114 UCG 0.424242 0.86747
115 PCG 0.423077 0.886076
116 C2E 0.423077 0.875
117 35G 0.423077 0.886076
118 MGO 0.420561 0.823529
119 ADP 0.42 0.873418
120 ANP 0.419048 0.851852
121 5GP 5GP 0.419048 0.839506
122 ADQ 0.418182 0.829268
123 7DT 0.417476 0.860759
124 AR6 0.417476 0.85
125 APR 0.417476 0.85
126 PRT 0.417391 0.910256
127 C1Z 0.415929 0.935897
128 A G U 0.414286 0.847059
129 AD9 0.413462 0.851852
130 UP5 0.413223 0.831325
131 A22 0.412844 0.8625
132 25L 0.412281 0.8625
133 M33 0.411765 0.839506
134 JBT 0.410405 0.783505
135 ACP 0.407767 0.851852
136 6YZ 0.407407 0.851852
137 ACQ 0.40566 0.851852
138 A1R 0.405405 0.8
139 A G U U 0.4 0.847059
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XSH; Ligand: GSP; Similar sites found with APoc: 47
This union binding pocket(no: 1) in the query (biounit: 4xsh.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2BVN GNP 5.47945
2 1YRB GDP 7.76256
3 2QN6 GDP 8.37989
4 4DCT GDP 9.13242
5 5YT0 GDP 15.0838
6 5FG3 GDP 15.0838
7 1KSH GDP 29.0503
8 5XC5 GTP 33.5227
9 3M1I GTP 35.7542
10 1J2J GTP 36.1446
11 3GJ4 GDP 36.3129
12 3GJ7 GDP 36.3129
13 3GJ5 GDP 36.3129
14 5UWP GNP 36.8715
15 5DIF GNP 36.8715
16 5UWU GNP 36.8715
17 4HAT GNP 36.8715
18 5UWQ GNP 36.8715
19 5UWO GNP 36.8715
20 6CIT GNP 36.8715
21 5UWT GNP 36.8715
22 5DHF GNP 36.8715
23 5UWS GNP 36.8715
24 5BXQ GDP 36.8715
25 3GJ3 GDP 36.8715
26 1WA5 GTP 37.5
27 3Q72 GNP 42.1687
28 3BC1 GNP 43.0168
29 2HT6 GDP 44.2529
30 2BME GNP 44.6927
31 5UWH GNP 45.4545
32 1OIX GDP 45.8101
33 1Z0K GTP 45.9302
34 1VG1 GDP 46.9274
35 1VG0 GDP 46.9274
36 5O74 GDP 46.9274
37 1S8F GDP 47.4576
38 2HV8 GTP 47.6744
39 1TU3 GNP 47.9532
40 5TB5 GDP 48.1081
41 5TAR GDP 48.1081
42 1D5C GDP 48.1481
43 3MJH GTP 48.2143
44 1Z0A GDP 48.2759
45 1YVD GNP 48.5207
46 1ZC3 GNP 48.5714
47 1KY3 GDP 48.6034
Pocket No.: 2; Query (leader) PDB : 4XSH; Ligand: NAI; 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: 4xsh.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback