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;
submit data
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 209 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 175 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 149 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: 144
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 GCP 0.817073 0.961039
7 G1R 0.817073 0.973684
8 GNP 0.807229 0.986842
9 9GM 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 GKE 0.73913 0.948718
16 GDD 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 GTG 0.712766 0.925
23 GDR 0.712766 0.948718
24 GFB 0.712766 0.948718
25 6CK 0.705263 0.925
26 G3A 0.705263 0.961039
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 GPD 0.683673 0.91358
33 GDX 0.683673 0.961039
34 GMP 0.675325 0.868421
35 GDP ALF 0.673913 0.878049
36 ALF GDP 0.673913 0.878049
37 GDP AF3 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 U2G 0.628571 0.925
43 FEG 0.628571 0.869048
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 CG2 0.616822 0.925
50 GDP 7MG 0.613861 0.9
51 CAG 0.609091 0.892857
52 3GP 0.604651 0.934211
53 PGD 0.60177 0.91358
54 MD1 0.587719 0.880952
55 TPG 0.577586 0.831461
56 DBG 0.577586 0.961538
57 2GP 0.568182 0.947368
58 FE9 0.565217 0.787234
59 GH3 0.556701 0.960526
60 GCP G 0.554455 0.909091
61 A G 0.548673 0.923077
62 GPX 0.545455 0.934211
63 U A G G 0.54386 0.923077
64 DGI 0.542553 0.911392
65 IDP 0.537634 0.96
66 DGT 0.536082 0.911392
67 G A A A 0.535088 0.911392
68 PGD O 0.533333 0.840909
69 G4M 0.531746 0.870588
70 AN2 0.527473 0.921053
71 BGO 0.526786 0.9125
72 G1R G1R 0.525 0.9125
73 P2G 0.521739 0.871795
74 G1G 0.516949 0.91358
75 R5I 0.515464 0.934211
76 R7I 0.515464 0.934211
77 AKW 0.513274 0.879518
78 GGM 0.513043 0.91358
79 GPC 0.5 0.869048
80 MGP 0.5 0.948718
81 G U 0.495652 0.888889
82 6G0 0.494949 0.948718
83 P1G 0.494737 0.860759
84 DGP 0.494624 0.898734
85 DG 0.494624 0.898734
86 G C 0.487179 0.888889
87 IMP 0.483871 0.946667
88 G2Q 0.466667 0.948718
89 GTA 0.464286 0.925
90 G7M 0.463158 0.935897
91 G G G RPC 0.462185 0.864198
92 G G G C 0.451613 0.901235
93 A2D 0.451613 0.883117
94 A G C C 0.448 0.9
95 AT4 0.447917 0.873418
96 APC G U 0.447154 0.875
97 SGP 0.443299 0.817073
98 BA3 0.442105 0.883117
99 C2E 0.44 0.909091
100 35G 0.44 0.921053
101 PCG 0.44 0.921053
102 B4P 0.4375 0.883117
103 AP5 0.4375 0.883117
104 ADP 0.4375 0.907895
105 ANP 0.435644 0.909091
106 5GP 5GP 0.435644 0.871795
107 G C C C 0.434109 0.9125
108 G U34 0.433333 0.878049
109 AGS 0.43 0.8625
110 SAP 0.43 0.8625
111 M33 0.428571 0.871795
112 UCG 0.426357 0.9
113 ATP 0.424242 0.907895
114 HEJ 0.424242 0.907895
115 ACP 0.424242 0.884615
116 ACQ 0.421569 0.884615
117 A1R 0.420561 0.829268
118 AR6 0.42 0.883117
119 AQP 0.42 0.907895
120 APR 0.42 0.883117
121 5FA 0.42 0.907895
122 01G 0.419643 0.891566
123 DG DG 0.418182 0.855422
124 A G U 0.416058 0.878049
125 AD9 0.415842 0.884615
126 CA0 0.414141 0.884615
127 ATF 0.413462 0.873418
128 HFD 0.411765 0.8625
129 MGO 0.409524 0.853659
130 6YZ 0.409524 0.884615
131 MGQ 0.407407 0.924051
132 ADQ 0.407407 0.860759
133 A4P 0.404959 0.858824
134 7DD 0.40404 0.894737
135 93A 0.40404 0.845238
136 5AL 0.403846 0.871795
137 6AD 0.403846 0.831325
138 AMZ 0.402174 0.906667
139 C2R 0.402174 0.894737
140 A22 0.401869 0.896104
141 A G U U 0.401408 0.878049
142 ITT 0.4 0.857143
143 ADX 0.4 0.8
144 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: 45
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 1BH2 GSP 4.05904
5 2OM2 GDP 4.05904
6 6AU6 GDP 4.05904
7 3CX8 GSP 4.42804
8 4HI0 GDP 6.03015
9 1KK1 GNP 6.27306
10 4BAS GNP 7.53769
11 5YT0 GDP 7.74908
12 5FG3 GDP 7.74908
13 3N5C GDP 8.02469
14 3AQ4 GDP 8.15217
15 1MR3 G3D 8.28729
16 1CS4 GSP 8.44444
17 2W83 GTP 8.48485
18 4YLG GDP 8.67052
19 2ZEJ GDP 9.23913
20 1TAD GDP 9.9631
21 1TAD ALF 9.9631
22 1PUJ GNP 10.7011
23 6G14 G4P 11.4391
24 3T1O GDP 11.6162
25 3T12 GDP ALF 11.6162
26 1D2E GDP 12.1771
27 2QN6 GDP 12.9032
28 1DAR GDP 14.3911
29 1MKY GDP 17.7122
30 1SKQ GDP 18.0812
31 3U6B GDP 19.9262
32 4P3Y GDP 19.9262
33 5W7Q GDP 19.9262
34 3U6K GDP 19.9262
35 4G5G GDP 19.9262
36 5JBQ GDP 19.9262
37 5W76 GDP 20
38 5KDO GDP 20.2703
39 4J0Q GDP 20.6642
40 2C77 GNP 21.0332
41 2C78 GNP 21.0332
42 3WYA GDP 23.2472
43 3WY9 GDP 23.2472
44 1GOT GDP 23.2877
45 2HCJ GDP 37.8378
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