Receptor
PDB id Resolution Class Description Source Keywords
3WYG 2.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF XPO1P-PKI-GSP1P-GTP COMPLEX SACCHAROMYCES CEREVISIAE AWRI796 HEAT REPEAT NUCLEAR EXPORT GTP-BINDING PROTEIN-GTP-BINDINGINHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO HOW YRB2P ACCELERATES THE OF THE XPO1P NUCLEAR EXPORT COMPLEX CELL REP V. 9 983 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:202;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
GTP A:201;
Valid;
none;
submit data
523.18 C10 H16 N5 O14 P3 c1nc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WYG 2.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF XPO1P-PKI-GSP1P-GTP COMPLEX SACCHAROMYCES CEREVISIAE AWRI796 HEAT REPEAT NUCLEAR EXPORT GTP-BINDING PROTEIN-GTP-BINDINGINHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO HOW YRB2P ACCELERATES THE OF THE XPO1P NUCLEAR EXPORT COMPLEX CELL REP V. 9 983 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3WYG - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3WYG - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3WYG - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GTP; Similar ligands found: 156
No: Ligand ECFP6 Tc MDL keys Tc
1 GTP 1 1
2 GP3 0.921053 0.973684
3 GDP 0.909091 1
4 GSP 0.853659 0.948718
5 GNH 0.82716 0.986667
6 G1R 0.819277 0.986667
7 GAV 0.811765 0.961039
8 9GM 0.809524 0.973684
9 GNP 0.809524 0.973684
10 GCP 0.797619 0.973684
11 5GP 0.797468 0.986486
12 G 0.797468 0.986486
13 GMV 0.764706 0.973684
14 G2R 0.764045 0.961039
15 G5P 0.755319 0.973684
16 GTG 0.752688 0.936709
17 G2P 0.747126 0.961039
18 G3A 0.744681 0.973684
19 GDD 0.741935 0.961039
20 GDC 0.741935 0.961039
21 GKE 0.741935 0.961039
22 0O2 0.736264 0.986486
23 GP2 0.729412 0.961039
24 6CK 0.726316 0.936709
25 Y9Z 0.723404 0.902439
26 GPG 0.717391 0.961039
27 GFB 0.715789 0.961039
28 GDR 0.715789 0.961039
29 GPD 0.704082 0.925
30 GKD 0.693878 0.961039
31 JB2 0.693878 0.961039
32 GDX 0.686869 0.973684
33 ALF 5GP 0.685393 0.888889
34 GH3 0.681319 0.973333
35 YGP 0.677083 0.901235
36 G3D 0.67033 0.986486
37 GDP AF3 0.659574 0.888889
38 ALF GDP 0.659574 0.888889
39 GDP ALF 0.659574 0.888889
40 DGT 0.659341 0.923077
41 GMP 0.658228 0.88
42 G4P 0.655914 0.986486
43 JB3 0.653846 0.948718
44 NGD 0.647619 0.961039
45 CAG 0.642202 0.880952
46 2MD 0.62963 0.891566
47 MGP 0.619565 0.961039
48 U2G 0.616822 0.936709
49 6G0 0.612903 0.961039
50 MGD 0.612613 0.891566
51 TPG 0.608696 0.840909
52 CG2 0.605505 0.936709
53 GDP 7MG 0.601942 0.911392
54 FEG 0.601852 0.879518
55 G G 0.598039 0.948052
56 ZGP 0.59633 0.869048
57 PGD 0.591304 0.925
58 MD1 0.591304 0.891566
59 3GP 0.590909 0.946667
60 GPX 0.581633 0.946667
61 DGI 0.580645 0.923077
62 IDP 0.576087 0.972973
63 DBG 0.567797 0.948718
64 2GP 0.555556 0.96
65 FE9 0.555556 0.776596
66 G4M 0.547619 0.880952
67 BGO 0.544643 0.924051
68 GCP G 0.543689 0.921053
69 ATP 0.537634 0.92
70 HEJ 0.537634 0.92
71 G1G 0.533898 0.925
72 AQP 0.531915 0.92
73 5FA 0.531915 0.92
74 A G 0.525862 0.935065
75 G A A A 0.525862 0.923077
76 U A G G 0.521368 0.935065
77 HFD 0.520833 0.873418
78 R5I 0.520408 0.946667
79 R7I 0.520408 0.946667
80 01G 0.518868 0.902439
81 P2G 0.510638 0.883117
82 ITT 0.510638 0.868421
83 AKW 0.504348 0.890244
84 GGM 0.504274 0.901235
85 G1R G1R 0.504065 0.924051
86 DGP 0.5 0.910256
87 PGD O 0.5 0.850575
88 MGO 0.5 0.864198
89 DG 0.5 0.910256
90 P1G 0.5 0.871795
91 GTA 0.495495 0.936709
92 PRT 0.490741 0.959459
93 B4P 0.489362 0.894737
94 AP5 0.489362 0.894737
95 IMP 0.489362 0.959459
96 G U 0.487179 0.9
97 7DT 0.484536 0.906667
98 GPC 0.479339 0.879518
99 G C 0.478992 0.9
100 BA3 0.478723 0.894737
101 ADP 0.473684 0.92
102 G2Q 0.471698 0.961039
103 6YZ 0.470588 0.896104
104 G7M 0.46875 0.948052
105 C1Z 0.462963 0.986486
106 25L 0.458716 0.907895
107 A2D 0.457447 0.894737
108 RGT 0.45045 0.909091
109 AGS 0.45 0.873418
110 SAP 0.45 0.873418
111 SGP 0.44898 0.82716
112 A4P 0.445378 0.869048
113 G G G RPC 0.442623 0.875
114 ANP 0.441176 0.896104
115 ACQ 0.441176 0.896104
116 8GT 0.441176 0.875
117 APC G U 0.44 0.886076
118 AT4 0.438776 0.884615
119 G U34 0.438017 0.888889
120 6AD 0.436893 0.841463
121 G G G C 0.433071 0.9125
122 UP5 0.432203 0.873418
123 PCG 0.431373 0.933333
124 C2E 0.431373 0.921053
125 35G 0.431373 0.933333
126 A G C C 0.429688 0.911392
127 T99 0.427184 0.884615
128 5GP 5GP 0.427184 0.883117
129 TAT 0.427184 0.884615
130 AR6 0.425743 0.894737
131 APR 0.425743 0.894737
132 7DD 0.424242 0.906667
133 AN2 0.424242 0.907895
134 DG DG 0.423423 0.865854
135 AD9 0.421569 0.896104
136 M33 0.42 0.883117
137 7D4 0.42 0.835443
138 UCG 0.419847 0.911392
139 HDV 0.419048 0.825
140 H6Y 0.419048 0.946667
141 G C C C 0.416667 0.924051
142 ACP 0.415842 0.896104
143 T5A 0.414634 0.802326
144 A1R 0.412844 0.839506
145 ADQ 0.412844 0.871795
146 MGQ 0.412844 0.935897
147 A3R 0.412844 0.839506
148 MGT 0.411215 0.823529
149 A G U 0.410072 0.888889
150 93A 0.41 0.833333
151 A22 0.407407 0.907895
152 CA0 0.405941 0.896104
153 ATF 0.40566 0.884615
154 AGO 0.404762 0.888889
155 MGV 0.401786 0.890244
156 CGP 0.4 0.86747
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WYG; Ligand: GTP; Similar sites found with APoc: 127
This union binding pocket(no: 1) in the query (biounit: 3wyg.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3MD0 GDP 7.89474
2 1YRB GDP 8.24176
3 2WJG GDP 8.79121
4 2QN6 GDP 9.34066
5 4RD0 GDP 9.34066
6 1NRJ GTP 9.89011
7 2RCN GDP 11.8421
8 2XTZ GSP 11.8421
9 1KK1 GNP 13.1579
10 4B47 GDP 13.4986
11 3W5J GDP 14.2857
12 5FG3 GDP 14.4737
13 5CK5 GDP 14.8352
14 4NCN GTP 15.3846
15 5M04 GDP 16.4835
16 2HCJ GDP 18.4211
17 2C77 GNP 18.4211
18 2BVN GNP 18.4211
19 1D8T GDP 18.4211
20 2C78 GNP 18.4211
21 4DCT GDP 18.6813
22 5HCN GCP 20.3297
23 1MKY GDP 21.978
24 1UPT GTP 22.2222
25 1SKQ GDP 22.3684
26 2FH5 GTP 22.7027
27 2A5F GTP 22.8571
28 1RE0 GDP 23.1707
29 4M9Q GNP 25.2747
30 1F6B GDP 25.2747
31 1FZQ GDP 26.5193
32 2WIC GNP 28.022
33 1YZG GDP 28.4916
34 1KSH GDP 29.6703
35 1ZJ6 G3D 31.3187
36 3T12 GDP ALF 31.8681
37 4BAS GNP 32.4176
38 1CXZ GSP 34.0659
39 1DS6 GDP 34.0659
40 3SBD GNP 34.6154
41 2W2X GSP 34.6154
42 1I4D GDP 34.6154
43 4D0N GDP 34.6154
44 2J0V GDP 34.6154
45 1E96 GTP 35.1648
46 2GCO GNP 35.1648
47 5HPY GDP 35.1648
48 1OW3 GDP 35.1648
49 1G4U AF3 35.1648
50 1GWN GTP 35.7143
51 1M7B GTP 35.7143
52 1MH1 GNP 35.7143
53 1KMQ GNP 35.7143
54 5XC5 GTP 35.7955
55 1TX4 ALF GDP 36.1582
56 1RYH GNP 36.2637
57 1A4R GNH 36.2637
58 1A4R GDP 36.2637
59 1GRN AF3 36.8132
60 1GRN GDP 36.8132
61 4DID GDP 36.8132
62 1MR3 G3D 37.0166
63 5UPK GNP 37.3626
64 1NF3 GNP 37.9121
65 5YT0 GDP 38.0952
66 3T5G GDP 38.1215
67 5IRC GDP 38.4615
68 1R4A GNP 39.3939
69 2WKQ GTP 39.4737
70 1ZD9 GDP 40.6593
71 5UQW GDP 41.7989
72 1O3Y GTP 42.7711
73 1J2J GTP 42.7711
74 5TB5 GDP 43.2432
75 5TAR GDP 43.2432
76 5OCG GNP 43.4066
77 4U5X GNP 44.9438
78 3BC1 GNP 45.0549
79 3Q85 GNP 45.5621
80 1OIX GDP 45.6044
81 3RWO GDP 45.6044
82 2HT6 GDP 45.977
83 2CJW GDP 46.1538
84 2G77 GDP 46.1538
85 6FA4 GNP 46.2428
86 5O2T GSP 46.7456
87 3Q72 GNP 46.988
88 4C4P GNP 47.3988
89 5WLB GNP 47.5904
90 1YZN GNP 47.8022
91 1Z06 GNP 47.8022
92 2A9K GDP 47.8022
93 2BCG GDP 47.8022
94 2C5L GTP 47.9769
95 2UZI GTP 48.1928
96 1Z0J GTP 48.2353
97 2HV8 GTP 48.2558
98 6BVL GNP 48.503
99 6BVI GNP 48.503
100 6D59 GNP 48.503
101 6D56 GNP 48.503
102 6D55 GNP 48.503
103 6BVM GNP 48.503
104 6D5L GNP 48.503
105 6D5H GNP 48.503
106 6D5J GNP 48.503
107 6D5M GNP 48.503
108 6D5V GNP 48.503
109 1LFD GNP 48.503
110 6BVJ GNP 48.503
111 6D5E GNP 48.503
112 6BVK GNP 48.503
113 6D5G GNP 48.503
114 4K81 GTP 48.538
115 2A5J GDP 48.6911
116 1NVV GNP 48.7952
117 3KUD GDP 48.7952
118 1WQ1 AF3 48.7952
119 1WQ1 GDP 48.7952
120 1KY3 GDP 48.9011
121 2D7C GTP 49.1018
122 1YVD GNP 49.1124
123 3DDC GNP 49.3976
124 1G16 GDP 49.4118
125 5O74 GDP 49.4444
126 2BME GNP 49.4506
127 2FFQ GSP 49.7076
128 1VG1 GDP 50
129 1VG8 GNP 50
130 3QBT GNP 50
131 1VG9 GDP 50
132 1VG0 GDP 50
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