Receptor
PDB id Resolution Class Description Source Keywords
1HOO 2.3 Å EC: 6.3.4.4 STRUCTURE OF GUANINE NUCLEOTIDE (GPPCP) COMPLEX OF ADENYLOSU SYNTHETASE FROM E. COLI AT PH 6.5 AND 25 DEGREES CELSIUS ESCHERICHIA COLI LIGASE PURINE NUCLEOTIDE BIOSYNTHESIS GTP-HYDROLYSING ENZY
Ref.: REFINED CRYSTAL STRUCTURES OF GUANINE NUCLEOTIDE CO OF ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COL J.BIOL.CHEM. V. 271 15407 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GNH A:432;
Valid;
none;
submit data
442.216 C10 H16 N6 O10 P2 c1nc2...
GNP A:432;
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
1QF5 2 Å EC: 6.3.4.4 DESIGN, SYNTHESIS, AND X-RAY CRYSTAL STRUCTURE OF AN ENZYME BISUBSTRATE HYBRID INHIBITOR OF ADENYLOSUCCINATE SYNTHETASE ESCHERICHIA COLI PURINE BIOSYNTHESIS SYNTHETASE GTP-BINDING GTP-HYDROLYSINENZYMES LIGASE
Ref.: AN ENZYME-BOUND BISUBSTRATE HYBRID INHIBITOR OF ADENYLOSUCCINATE SYNTHETASE ANGEW.CHEM.INT.ED.ENGL. V. 38 3159 1999
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1HOO - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
2 1NHT - HDA C3 H5 N O4 C(C(=O)O)N....
3 1GIM - HDA C3 H5 N O4 C(C(=O)O)N....
4 1CIB - HDA C3 H5 N O4 C(C(=O)O)N....
5 1QF4 ic50 = 0.665 uM RPD C13 H22 N3 O13 P C(C[C@H](C....
6 1CH8 - HDA C3 H5 N O4 C(C(=O)O)N....
7 1CG0 - HDA C3 H5 N O4 C(C(=O)O)N....
8 1CG1 - HDA C3 H5 N O4 C(C(=O)O)N....
9 2GCQ Ki = 17 uM HDA C3 H5 N O4 C(C(=O)O)N....
10 1HON - GNH C10 H16 N6 O10 P2 c1nc2c(n1[....
11 1CG4 - IMO C10 H14 N4 O11 P2 c1nc2c(c(n....
12 1CG3 - HDA C3 H5 N O4 C(C(=O)O)N....
13 1QF5 ic50 = 0.043 uM RPL C13 H22 N3 O13 P C(C[C@@H](....
14 1HOP - GCP C11 H18 N5 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 4 families.
1 1HOO - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
2 1NHT - HDA C3 H5 N O4 C(C(=O)O)N....
3 1GIM - HDA C3 H5 N O4 C(C(=O)O)N....
4 1CIB - HDA C3 H5 N O4 C(C(=O)O)N....
5 1QF4 ic50 = 0.665 uM RPD C13 H22 N3 O13 P C(C[C@H](C....
6 1CH8 - HDA C3 H5 N O4 C(C(=O)O)N....
7 1CG0 - HDA C3 H5 N O4 C(C(=O)O)N....
8 1CG1 - HDA C3 H5 N O4 C(C(=O)O)N....
9 2GCQ Ki = 17 uM HDA C3 H5 N O4 C(C(=O)O)N....
10 1HON - GNH C10 H16 N6 O10 P2 c1nc2c(n1[....
11 1CG4 - IMO C10 H14 N4 O11 P2 c1nc2c(c(n....
12 1CG3 - HDA C3 H5 N O4 C(C(=O)O)N....
13 1QF5 ic50 = 0.043 uM RPL C13 H22 N3 O13 P C(C[C@@H](....
14 1HOP - GCP C11 H18 N5 O13 P3 c1nc2c(n1[....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HOO - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
2 1NHT - HDA C3 H5 N O4 C(C(=O)O)N....
3 1GIM - HDA C3 H5 N O4 C(C(=O)O)N....
4 1CIB - HDA C3 H5 N O4 C(C(=O)O)N....
5 1QF4 ic50 = 0.665 uM RPD C13 H22 N3 O13 P C(C[C@H](C....
6 1CH8 - HDA C3 H5 N O4 C(C(=O)O)N....
7 1CG0 - HDA C3 H5 N O4 C(C(=O)O)N....
8 1CG1 - HDA C3 H5 N O4 C(C(=O)O)N....
9 2GCQ Ki = 17 uM HDA C3 H5 N O4 C(C(=O)O)N....
10 1HON - GNH C10 H16 N6 O10 P2 c1nc2c(n1[....
11 1CG4 - IMO C10 H14 N4 O11 P2 c1nc2c(c(n....
12 1CG3 - HDA C3 H5 N O4 C(C(=O)O)N....
13 1QF5 ic50 = 0.043 uM RPL C13 H22 N3 O13 P C(C[C@@H](....
14 1HOP - GCP C11 H18 N5 O13 P3 c1nc2c(n1[....
15 5I34 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
16 1P9B - HDA C3 H5 N O4 C(C(=O)O)N....
17 1IWE - IMP C10 H13 N4 O8 P c1nc2c(n1[....
18 1LON - HDA C3 H5 N O4 C(C(=O)O)N....
19 1MF0 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
20 2DGN - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
21 1LOO - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
22 1MEZ - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
23 1LNY - IMO C10 H14 N4 O11 P2 c1nc2c(c(n....
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
Ligand no: 2; 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 : 1QF5; Ligand: GDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1qf5.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QF5; Ligand: GDP; 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: 1qf5.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1QF5; Ligand: RPL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1qf5.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1QF5; Ligand: RPL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1qf5.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
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