Receptor
PDB id Resolution Class Description Source Keywords
4HAV 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF CRM1 INHIBITOR ANGUINOMYCIN A IN COMPLE CRM1-RAN-RANBP1 HOMO SAPIENS HEAT REPEAT NUCLEAR EXPORT RAN-RANBP1 ANGUINOMYCIN A PROTRANSPORT-ANTIBIOTIC COMPLEX
Ref.: NUCLEAR EXPORT INHIBITION THROUGH COVALENT CONJUGAT HYDROLYSIS OF LEPTOMYCIN B BY CRM1. PROC.NATL.ACAD.SCI.USA V. 110 1303 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL C:1104;
C:1102;
C:1103;
A:303;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
MG A:302;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
AA8 C:1101;
Invalid;
none;
submit data
532.709 C31 H48 O7 C[C@H...
GNP A:301;
Valid;
none;
submit data
522.196 C10 H17 N6 O13 P3 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HAT 1.78 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF CRM1 INHIBITOR LEPTOMYCIN B IN COMPLEX RAN-RANBP1 HOMO SAPIENS HEAT REPEAT NUCLEAR EXPORT RAN-RANBP1 LMB LEPTOMYCIN B PROTEIN TRANSPORT-ANTIBIOTIC COMPLEX
Ref.: NUCLEAR EXPORT INHIBITION THROUGH COVALENT CONJUGAT HYDROLYSIS OF LEPTOMYCIN B BY CRM1. PROC.NATL.ACAD.SCI.USA V. 110 1303 2013
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 4HB0 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
2 4HAU - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
3 4GPT - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
4 4HAZ - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
5 5JLJ - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
6 4HB4 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
7 4HB2 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
8 4HAW - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
9 4HAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
10 4HAV - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
11 4HAX - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
12 4WVF - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
13 4HAT - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4HB0 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
2 4HAU - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
3 4GPT - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
4 4HAZ - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
5 5JLJ - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
6 4HB4 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
7 4HB2 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
8 4HAW - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
9 4HAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
10 4HAV - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
11 4HAX - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
12 4WVF - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
13 4HAT - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
14 3M1I - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4HB0 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
2 4HAU - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
3 4GPT - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
4 4HAZ - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
5 5JLJ - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
6 4HB4 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
7 4HB2 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
8 4HAW - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
9 4HAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
10 4HAV - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
11 4HAX - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
12 4WVF - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
13 4HAT - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
14 3M1I - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GNP; Similar ligands found: 132
No: Ligand ECFP6 Tc MDL keys Tc
1 GNP 1 1
2 9GM 1 1
3 GDP 0.839506 0.973684
4 GP3 0.82716 0.948718
5 GTP 0.809524 0.973684
6 GNH 0.807229 0.986842
7 G1R 0.77907 0.961039
8 GCP 0.77907 0.948718
9 GSP 0.770115 0.925
10 5GP 0.756098 0.960526
11 G 0.756098 0.960526
12 G2R 0.747253 0.936709
13 GMV 0.747126 0.948718
14 GAV 0.714286 0.936709
15 GP2 0.712644 0.936709
16 G2P 0.711111 0.936709
17 Y9Z 0.708333 0.880952
18 GDC 0.690722 0.936709
19 GDD 0.690722 0.936709
20 GKE 0.690722 0.936709
21 G5P 0.686869 0.948718
22 GPG 0.684211 0.936709
23 GTG 0.683673 0.91358
24 GDR 0.683673 0.936709
25 GFB 0.683673 0.936709
26 JB2 0.68 0.936709
27 GKD 0.68 0.936709
28 6CK 0.676768 0.91358
29 G3A 0.676768 0.948718
30 GDX 0.673267 0.948718
31 ALF 5GP 0.67033 0.86747
32 YGP 0.663265 0.879518
33 GPD 0.656863 0.902439
34 ALF GDP 0.645833 0.86747
35 GDP AF3 0.645833 0.86747
36 GDP ALF 0.645833 0.86747
37 JB3 0.641509 0.925
38 DBG 0.640351 0.974359
39 G3D 0.638298 0.960526
40 G4P 0.625 0.960526
41 GMP 0.621951 0.857143
42 NGD 0.62037 0.936709
43 GGM 0.618182 0.925926
44 0O2 0.616162 0.960526
45 2MD 0.603604 0.870588
46 CAG 0.60177 0.904762
47 U2G 0.590909 0.91358
48 FEG 0.590909 0.858824
49 GDP 7MG 0.590476 0.888889
50 MGD 0.587719 0.870588
51 G G 0.586538 0.924051
52 ZGP 0.585586 0.848837
53 CG2 0.580357 0.91358
54 ANP 0.568421 0.922078
55 PGD 0.567797 0.902439
56 MD1 0.567797 0.870588
57 3GP 0.56044 0.922078
58 TPG 0.558333 0.822222
59 GH3 0.55 0.948052
60 FE9 0.546219 0.778947
61 GPX 0.539216 0.922078
62 G4M 0.539062 0.860465
63 DGI 0.536082 0.9
64 BGO 0.535088 0.901235
65 IDP 0.53125 0.947368
66 DGT 0.53 0.9
67 2GP 0.526882 0.935065
68 G1R G1R 0.520325 0.901235
69 GCP G 0.518868 0.897436
70 A G 0.516949 0.911392
71 U A G G 0.512605 0.911392
72 G A A A 0.504202 0.9
73 AGO 0.504202 0.91358
74 P2G 0.5 0.860759
75 G1G 0.5 0.902439
76 R7I 0.49505 0.922078
77 MGP 0.49505 0.936709
78 R5I 0.49505 0.922078
79 PGD O 0.492063 0.831461
80 6G0 0.490196 0.936709
81 P1G 0.489796 0.85
82 AKW 0.483051 0.869048
83 DG 0.474227 0.8875
84 DGP 0.474227 0.8875
85 G U 0.466667 0.878049
86 IMP 0.463918 0.934211
87 G2Q 0.462963 0.936709
88 GPC 0.459677 0.858824
89 G C 0.459016 0.878049
90 GTA 0.448276 0.91358
91 G7M 0.444444 0.924051
92 MAP 0.439252 0.898734
93 G G G RPC 0.435484 0.853659
94 B4P 0.434343 0.871795
95 AP5 0.434343 0.871795
96 ADP 0.434343 0.896104
97 A2D 0.43299 0.871795
98 AT4 0.43 0.8625
99 G G G C 0.426357 0.890244
100 AU1 0.425743 0.922078
101 SGP 0.425743 0.807229
102 BA3 0.424242 0.871795
103 A G C C 0.423077 0.888889
104 35G 0.423077 0.909091
105 PCG 0.423077 0.909091
106 C2E 0.423077 0.897436
107 APC G U 0.421875 0.864198
108 HEJ 0.421569 0.896104
109 ATP 0.421569 0.896104
110 ACQ 0.419048 0.873418
111 5GP 5GP 0.419048 0.860759
112 5FA 0.417476 0.896104
113 AQP 0.417476 0.896104
114 01G 0.417391 0.880952
115 AN2 0.415842 0.909091
116 UNP 0.415842 0.810127
117 6AD 0.415094 0.821429
118 M33 0.411765 0.860759
119 ITT 0.411765 0.846154
120 G C C C 0.410448 0.901235
121 HFD 0.409524 0.851852
122 G U34 0.408 0.86747
123 ACP 0.407767 0.873418
124 6YZ 0.407407 0.873418
125 AR6 0.403846 0.871795
126 APR 0.403846 0.871795
127 DG DG 0.403509 0.845238
128 A4P 0.403226 0.848837
129 UCG 0.402985 0.888889
130 SAP 0.4 0.851852
131 AGS 0.4 0.851852
132 AD9 0.4 0.873418
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HAT; Ligand: GNP; Similar sites found with APoc: 178
This union binding pocket(no: 1) in the query (biounit: 4hat.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZKD GDP 4.62963
2 2AWN ADP 5.09259
3 4J0Q GDP 5.55556
4 5W75 GDP 5.61225
5 5W7Q GDP 5.71429
6 3MD0 GDP 6.42857
7 2XTZ GSP 6.48148
8 1YRB GDP 6.94444
9 3EC1 GDP 6.94444
10 2RCN GDP 7.14286
11 3CNL GNP 7.63359
12 2C77 GNP 7.85714
13 2C78 GNP 7.85714
14 4LC1 GDP 8.01187
15 2WJG GDP 8.51064
16 2WJH GDP 9.03614
17 3WY9 GDP 9.21659
18 3WYA GDP 9.21659
19 1NRJ GTP 9.49367
20 3WXM GTP 10
21 5CK5 GDP 12.5
22 3U6B GDP 12.8571
23 2BVN GNP 12.8571
24 3TK1 GDP 12.8571
25 1D8T GDP 12.8571
26 5JBQ GDP 12.8571
27 4G5G GDP 12.8571
28 3U6K GDP 12.8571
29 1FQK ALF 12.9252
30 4TMZ GSP 12.963
31 5HCN GCP 12.963
32 5M04 GDP 14.8148
33 4DCT GDP 15.2778
34 4P3Y GDP 15.7143
35 5W76 GDP 17.1296
36 2X77 GDP 19.5767
37 1WDT GTP 19.9074
38 1CS4 GSP 20.7547
39 3DOE GTP 20.8333
40 1UPT GTP 21.0526
41 3AQ4 GDP 21.1957
42 4M9Q GNP 21.2963
43 1FQJ ALF 21.4286
44 1KSH GDP 21.5054
45 1F6B GDP 21.7172
46 1MR3 G3D 22.0994
47 1MKY GDP 22.2222
48 1J2J GTP 22.2892
49 2J59 GTP 22.2892
50 1O3Y GTP 22.2892
51 2FH5 GTP 22.7027
52 4KAX GTP 23.0769
53 1RE0 GDP 23.1707
54 1S9D GDP 23.1707
55 2A5F GTP 23.4286
56 2WIC GNP 23.6111
57 3PCR GTP 24.0741
58 3N5C GDP 24.6914
59 2W83 GTP 24.8485
60 4ZI2 GNP 28.4211
61 4GOJ GNP 28.5714
62 2WKQ GTP 29.1667
63 1FZQ GDP 29.2818
64 3T12 GDP ALF 29.2929
65 1YZG GDP 29.6089
66 2J0V GDP 29.717
67 1ZJ6 G3D 30.4813
68 5JCP GDP ALF 30.5556
69 4BAS GNP 31.1558
70 1GWN GTP 31.7073
71 2GCO GNP 31.8408
72 1RYH GNP 32.5123
73 1DS6 GDP 33.3333
74 1I4D GDP 33.8542
75 2W2X GSP 34.0541
76 5DI3 GNP 34.0541
77 5XC5 GTP 34.0909
78 1OW3 GDP 34.1969
79 1NF3 GNP 34.359
80 1E96 GTP 34.375
81 3SBD GNP 34.7594
82 1A4R GNH 35.0785
83 1A4R GDP 35.0785
84 6BCB GSP 35.1351
85 6BCA GSP 35.1351
86 4D0N GDP 35.1351
87 1CXZ GSP 35.1648
88 4DID GDP 35.2332
89 1M7B GTP 35.3261
90 1GRN AF3 35.6021
91 1GRN GDP 35.6021
92 5HPY GDP 35.6757
93 3LXR GDP 35.6757
94 2WMO GTP 35.7895
95 1G4U AF3 35.8696
96 4XOI GTP 36.1111
97 2FJU GSP 36.5169
98 4XSH GSP 36.8715
99 1KMQ GNP 36.9565
100 3T5G GDP 37.0166
101 1MH1 GNP 37.0968
102 5IRC GDP 37.0968
103 1TX4 ALF GDP 37.2881
104 5EE5 GTP 37.4269
105 4YC7 GNP 37.5691
106 1HE1 AF3 38.0682
107 1R4A GNP 38.7879
108 1ZD9 GDP 39.3617
109 2G77 GDP 40.404
110 2G77 AF3 40.404
111 4DKX GDP 41.6667
112 2BCG GDP 42.233
113 5OCG GNP 42.328
114 1OIX GDP 42.4084
115 4U5X GNP 42.6966
116 2CJW GDP 43.75
117 5TB5 GDP 43.7838
118 5TAR GDP 43.7838
119 5UQW GDP 43.9153
120 2A9K GDP 44.9198
121 3TKL GTP 45.4082
122 1Z06 GNP 45.5026
123 3Q85 GNP 45.5621
124 3BC1 GNP 45.641
125 5UPK GNP 45.9459
126 6FA4 GNP 46.2428
127 2EW1 GNP 46.2687
128 4LX0 BEF GDP 46.3277
129 1VG8 GNP 46.3768
130 1VG0 GDP 46.3768
131 3Q72 GNP 46.988
132 1YZN GNP 47.027
133 3RWO GDP 47.027
134 2HV8 GTP 47.093
135 2A5J GDP 47.1204
136 1X1R GDP 47.191
137 4K81 GTP 47.3684
138 2C5L GTP 47.3988
139 4C4P GNP 47.3988
140 1ZC3 GNP 47.4286
141 5LEF GTP 47.644
142 5SZH GNP 47.7833
143 2D7C GTP 47.9042
144 5O2T GSP 47.929
145 1UAD GNP 48
146 5WLB GNP 48.1928
147 3SFV GDP 48.6188
148 2UZI GTP 48.7952
149 1G16 GDP 48.8235
150 2HT6 GDP 48.8506
151 6BVL GNP 49.1018
152 6BVI GNP 49.1018
153 6BVK GNP 49.1018
154 6D55 GNP 49.1018
155 6D59 GNP 49.1018
156 6D5L GNP 49.1018
157 6D5H GNP 49.1018
158 6BVM GNP 49.1018
159 6D56 GNP 49.1018
160 6D5J GNP 49.1018
161 6D5M GNP 49.1018
162 6D5G GNP 49.1018
163 6D5V GNP 49.1018
164 1LFD GNP 49.1018
165 6BVJ GNP 49.1018
166 6D5E GNP 49.1018
167 5OEC GDP 49.1803
168 1NVV GNP 49.3976
169 3KUD GDP 49.3976
170 1WQ1 GDP 49.3976
171 1WQ1 AF3 49.3976
172 1U8Z GDP 49.4048
173 1Z0J GTP 49.4118
174 5O74 GDP 49.4444
175 1KY3 GDP 49.4506
176 1YVD GNP 49.7041
177 5WDR GNP 49.7076
178 2Y8E GNP 49.7207
179 3DDC GNP 50
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