Receptor
PDB id Resolution Class Description Source Keywords
4R98 2.22 Å NON-ENZYME: TRANSPORT CHIMERA OF THE N-TERMINAL DOMAIN OF E. COLI FEOB ESCHERICHIA COLI FEOB METAL TRANSPORT
Ref.: A GTPASE CHIMERA ILLUSTRATES AN UNCOUPLED NUCLEOTID AFFINITY AND RELEASE RATE, PROVIDING INSIGHT INTO T ACTIVATION MECHANISM. BIOPHYS.J. V. 107 L45 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GNH A:300;
Valid;
none;
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442.216 C10 H16 N6 O10 P2 c1nc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4R98 2.22 Å NON-ENZYME: TRANSPORT CHIMERA OF THE N-TERMINAL DOMAIN OF E. COLI FEOB ESCHERICHIA COLI FEOB METAL TRANSPORT
Ref.: A GTPASE CHIMERA ILLUSTRATES AN UNCOUPLED NUCLEOTID AFFINITY AND RELEASE RATE, PROVIDING INSIGHT INTO T ACTIVATION MECHANISM. BIOPHYS.J. V. 107 L45 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 4R98 - GNH C10 H16 N6 O10 P2 c1nc2c(n1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 186 families.
1 2WIC - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
2 4R98 - GNH C10 H16 N6 O10 P2 c1nc2c(n1[....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 157 families.
1 3B1V - GGM C18 H24 N7 O14 P3 CNc1ccccc1....
2 4NON Kd = 5.71 uM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
3 3B1W - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
4 3B1Y - GNH C10 H16 N6 O10 P2 c1nc2c(n1[....
5 3TAH - BGO C18 H22 N6 O12 P2 CNc1ccccc1....
6 3LX5 - AGO C18 H22 N7 O14 P3 CNc1ccccc1....
7 2WIC - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
8 4R98 - GNH C10 H16 N6 O10 P2 c1nc2c(n1[....
9 3A1S Kd = 14.8 uM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
10 3A1U - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
11 3A1T Kd = 14.8 uM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GNH; Similar ligands found: 150
No: Ligand ECFP6 Tc MDL keys Tc
1 GNH 1 1
2 GP3 0.87013 0.961039
3 GDP 0.858974 0.986667
4 GSP 0.829268 0.936709
5 GTP 0.82716 0.986667
6 G1R 0.817073 0.973684
7 GCP 0.817073 0.961039
8 9GM 0.807229 0.986842
9 GNP 0.807229 0.986842
10 5GP 0.794872 0.973333
11 G 0.794872 0.973333
12 GMV 0.783133 0.961039
13 G2R 0.761364 0.948718
14 GP2 0.746988 0.948718
15 GDD 0.73913 0.948718
16 GKE 0.73913 0.948718
17 GDC 0.73913 0.948718
18 GPG 0.733333 0.948718
19 GAV 0.727273 0.948718
20 G2P 0.724138 0.948718
21 Y9Z 0.72043 0.891566
22 GFB 0.712766 0.948718
23 GTG 0.712766 0.925
24 GDR 0.712766 0.948718
25 G3A 0.705263 0.961039
26 6CK 0.705263 0.925
27 ALF 5GP 0.701149 0.878049
28 G5P 0.697917 0.961039
29 YGP 0.691489 0.890244
30 GKD 0.690722 0.948718
31 JB2 0.690722 0.948718
32 GDX 0.683673 0.961039
33 GPD 0.683673 0.91358
34 GMP 0.675325 0.868421
35 GDP AF3 0.673913 0.878049
36 ALF GDP 0.673913 0.878049
37 GDP ALF 0.673913 0.878049
38 JB3 0.650485 0.936709
39 G3D 0.648352 0.973333
40 NGD 0.644231 0.948718
41 G4P 0.634409 0.973333
42 FEG 0.628571 0.869048
43 U2G 0.628571 0.925
44 G G 0.626263 0.935897
45 2MD 0.626168 0.880952
46 0O2 0.625 0.973333
47 MGD 0.623853 0.880952
48 ZGP 0.622642 0.858824
49 KB7 0.622222 0.817073
50 CG2 0.616822 0.925
51 GDP 7MG 0.613861 0.9
52 CAG 0.609091 0.892857
53 3GP 0.604651 0.934211
54 PGD 0.60177 0.91358
55 MD1 0.587719 0.880952
56 TPG 0.577586 0.831461
57 DBG 0.577586 0.961538
58 KBD 0.575758 0.817073
59 2GP 0.568182 0.947368
60 FE9 0.565217 0.787234
61 GH3 0.556701 0.960526
62 GCP G 0.554455 0.909091
63 KBJ 0.553398 0.788235
64 A G 0.548673 0.923077
65 GPX 0.545455 0.934211
66 U A G G 0.54386 0.923077
67 DGI 0.542553 0.911392
68 IDP 0.537634 0.96
69 DGT 0.536082 0.911392
70 G A A A 0.535088 0.911392
71 PGD O 0.533333 0.840909
72 G4M 0.531746 0.870588
73 AN2 0.527473 0.921053
74 BGO 0.526786 0.9125
75 G1R G1R 0.525 0.9125
76 P2G 0.521739 0.871795
77 G1G 0.516949 0.91358
78 R5I 0.515464 0.934211
79 R7I 0.515464 0.934211
80 AKW 0.513274 0.879518
81 GGM 0.513043 0.91358
82 GPC 0.5 0.869048
83 MGP 0.5 0.948718
84 G U 0.495652 0.888889
85 6G0 0.494949 0.948718
86 P1G 0.494737 0.860759
87 DGP 0.494624 0.898734
88 DG 0.494624 0.898734
89 G C 0.487179 0.888889
90 IMP 0.483871 0.946667
91 G2Q 0.466667 0.948718
92 GTA 0.464286 0.925
93 G7M 0.463158 0.935897
94 G G G RPC 0.462185 0.864198
95 A2D 0.451613 0.883117
96 G G G C 0.451613 0.901235
97 A G C C 0.448 0.9
98 AT4 0.447917 0.873418
99 APC G U 0.447154 0.875
100 SGP 0.443299 0.817073
101 BA3 0.442105 0.883117
102 C2E 0.44 0.909091
103 PCG 0.44 0.921053
104 35G 0.44 0.921053
105 ADP 0.4375 0.907895
106 AP5 0.4375 0.883117
107 B4P 0.4375 0.883117
108 5GP 5GP 0.435644 0.871795
109 ANP 0.435644 0.909091
110 G C C C 0.434109 0.9125
111 G U34 0.433333 0.878049
112 AGS 0.43 0.8625
113 SAP 0.43 0.8625
114 M33 0.428571 0.871795
115 UCG 0.426357 0.9
116 ATP 0.424242 0.907895
117 ACP 0.424242 0.884615
118 HEJ 0.424242 0.907895
119 ACQ 0.421569 0.884615
120 A1R 0.420561 0.829268
121 5FA 0.42 0.907895
122 APR 0.42 0.883117
123 AQP 0.42 0.907895
124 AR6 0.42 0.883117
125 01G 0.419643 0.891566
126 DG DG 0.418182 0.855422
127 A G U 0.416058 0.878049
128 AD9 0.415842 0.884615
129 CA0 0.414141 0.884615
130 ATF 0.413462 0.873418
131 JSQ 0.411765 0.8625
132 HFD 0.411765 0.8625
133 KG4 0.41 0.884615
134 6YZ 0.409524 0.884615
135 MGO 0.409524 0.853659
136 MGQ 0.407407 0.924051
137 ADQ 0.407407 0.860759
138 A4P 0.404959 0.858824
139 93A 0.40404 0.845238
140 7DD 0.40404 0.894737
141 8LE 0.403846 0.839506
142 5AL 0.403846 0.871795
143 6AD 0.403846 0.831325
144 C2R 0.402174 0.894737
145 AMZ 0.402174 0.906667
146 A22 0.401869 0.896104
147 A G U U 0.401408 0.878049
148 ADX 0.4 0.8
149 ITT 0.4 0.857143
150 AGO 0.4 0.901235
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4R98; Ligand: GNH; Similar sites found with APoc: 79
This union binding pocket(no: 1) in the query (biounit: 4r98.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1GP2 GDP 4.05904
2 6CRK GDP 4.05904
3 1Y3A GDP 4.05904
4 1Y3A GDP 4.05904
5 2OM2 GDP 4.05904
6 6MHE GDP 4.05904
7 1BH2 GSP 4.05904
8 2OM2 GDP 4.05904
9 6AU6 GDP 4.05904
10 2XTZ GSP 4.42804
11 3CX8 GSP 4.42804
12 2XTZ GSP 4.42804
13 4HI0 GDP 6.03015
14 4HI0 GDP 6.03015
15 1KK1 GNP 6.27306
16 4BAS GNP 7.53769
17 4BAS GNP 7.53769
18 5YT0 GDP 7.74908
19 5FG3 GDP 7.74908
20 6A8D GDP 7.8125
21 2J59 GTP 7.83133
22 2J59 GTP 7.83133
23 2J59 GTP 7.83133
24 3N5C GDP 8.02469
25 3N5C GDP 8.02469
26 3AQ4 GDP 8.15217
27 3AQ4 GDP 8.15217
28 1MR3 G3D 8.28729
29 1CS4 GSP 8.44444
30 2W83 GTP 8.48485
31 4YLG GDP 8.67052
32 4YLG GDP 8.67052
33 2ZEJ GDP 9.23913
34 2ZEJ GDP 9.23913
35 1FQJ GDP 9.9631
36 1TAD GDP 9.9631
37 1TAD ALF 9.9631
38 1FQK GDP 9.9631
39 1PUJ GNP 10.7011
40 6G14 G4P 11.4391
41 6G14 G4P 11.4391
42 3T1O GDP 11.6162
43 3T1O GDP 11.6162
44 3T12 GDP ALF 11.6162
45 1D2E GDP 12.1771
46 1D2E GDP 12.1771
47 1D2E GDP 12.1771
48 1D2E GDP 12.1771
49 2QN6 GDP 12.9032
50 1DAR GDP 14.3911
51 1MKY GDP 17.7122
52 1SKQ GDP 18.0812
53 1SKQ GDP 18.0812
54 3U6B GDP 19.9262
55 4P3Y GDP 19.9262
56 5W7Q GDP 19.9262
57 3U6K GDP 19.9262
58 4G5G GDP 19.9262
59 5JBQ GDP 19.9262
60 3U6K GDP 19.9262
61 5W76 GDP 20
62 5KDO GDP 20.2703
63 4J0Q GDP 20.6642
64 4J0Q GDP 20.6642
65 4J0Q GDP 20.6642
66 4J0Q GDP 20.6642
67 4J0Q GDP 20.6642
68 2C77 GNP 21.0332
69 2C78 GNP 21.0332
70 5W75 GDP 22.1402
71 5W75 GDP 22.1402
72 5W75 GDP 22.1402
73 3WYA GDP 23.2472
74 3WY9 GDP 23.2472
75 3WY9 GDP 23.2472
76 1GOT GDP 23.2877
77 4V0K GDP 27.2189
78 2HCJ GDP 37.8378
79 3Q85 GNP 38.4615
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