Receptor
PDB id Resolution Class Description Source Keywords
1LON 2.1 Å EC: 6.3.4.4 CRYSTAL STRUCTURE OF THE RECOMBINANT MOUSE-MUSCLE ADENYLOSUC SYNTHETASE COMPLEXED WITH 6-PHOSPHORYL-IMP, GDP AND HADACID MUS MUSCULUS PURINE BIOSYNTHESIS LIGASE GTP-BINDING
Ref.: IMP, GTP, AND 6-PHOSPHORYL-IMP COMPLEXES OF RECOMBI MOUSE MUSCLE ADENYLOSUCCINATE SYNTHETASE. J.BIOL.CHEM. V. 277 26779 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GDP A:1453;
Valid;
none;
submit data
443.201 C10 H15 N5 O11 P2 c1nc2...
HDA A:1455;
Valid;
none;
submit data
119.076 C3 H5 N O4 C(C(=...
IMO A:1451;
Valid;
none;
submit data
428.186 C10 H14 N4 O11 P2 c1nc2...
MG A:1454;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IWE 2.1 Å EC: 6.3.4.4 IMP COMPLEX OF THE RECOMBINANT MOUSE-MUSCLE ADENYLOSUCCINATE SYNTHETASE MUS MUSCULUS PURINE BIOSYNTHESIS LIGASE GTP-BINDING
Ref.: IMP, GTP, AND 6-PHOSPHORYL-IMP COMPLEXES OF RECOMBI MOUSE MUSCLE ADENYLOSUCCINATE SYNTHETASE. J.BIOL.CHEM. V. 277 26779 2002
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1IWE - IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 1LON - HDA C3 H5 N O4 C(C(=O)O)N....
3 1MF0 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
4 2DGN - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
5 1LOO - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
6 1MEZ - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
7 1LNY - IMO C10 H14 N4 O11 P2 c1nc2c(c(n....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1IWE - IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 1LON - HDA C3 H5 N O4 C(C(=O)O)N....
3 1MF0 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
4 2DGN - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
5 1LOO - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
6 1MEZ - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
7 1LNY - IMO C10 H14 N4 O11 P2 c1nc2c(c(n....
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: GDP; Similar ligands found: 161
No: Ligand ECFP6 Tc MDL keys Tc
1 GDP 1 1
2 GTP 0.909091 1
3 GP3 0.881579 0.973684
4 GNH 0.858974 0.986667
5 9GM 0.839506 0.973684
6 GNP 0.839506 0.973684
7 G 0.828947 0.986486
8 5GP 0.828947 0.986486
9 G1R 0.82716 0.986667
10 GCP 0.82716 0.973684
11 GSP 0.817073 0.948718
12 GAV 0.797619 0.961039
13 GMV 0.792683 0.973684
14 G2P 0.77381 0.961039
15 G2R 0.770115 0.961039
16 GP2 0.756098 0.961039
17 GDC 0.747253 0.961039
18 GKE 0.747253 0.961039
19 GDD 0.747253 0.961039
20 GPG 0.741573 0.961039
21 G3D 0.732558 0.986486
22 ALF 5GP 0.729412 0.888889
23 Y9Z 0.728261 0.902439
24 G5P 0.723404 0.973684
25 GFB 0.72043 0.961039
26 GTG 0.72043 0.936709
27 GDR 0.72043 0.961039
28 G4P 0.715909 0.986486
29 G3A 0.712766 0.973684
30 6CK 0.712766 0.936709
31 GDP AF3 0.7 0.888889
32 ALF GDP 0.7 0.888889
33 GDP ALF 0.7 0.888889
34 YGP 0.698925 0.901235
35 GKD 0.697917 0.961039
36 JB2 0.697917 0.961039
37 GDX 0.690722 0.973684
38 GPD 0.690722 0.925
39 GMP 0.684211 0.88
40 0O2 0.666667 0.986486
41 JB3 0.656863 0.948718
42 NGD 0.650485 0.961039
43 DGI 0.636364 0.923077
44 GDP 7MG 0.636364 0.911392
45 U2G 0.634615 0.936709
46 GPX 0.634409 0.946667
47 G G 0.632653 0.948052
48 IDP 0.632184 0.972973
49 2MD 0.632075 0.891566
50 CAG 0.62963 0.880952
51 CG2 0.622642 0.936709
52 FEG 0.619048 0.879518
53 MGD 0.614679 0.891566
54 ZGP 0.613208 0.869048
55 GH3 0.612903 0.973333
56 3GP 0.611765 0.946667
57 MD1 0.607143 0.891566
58 PGD 0.59292 0.925
59 DGT 0.591398 0.923077
60 BGO 0.588785 0.924051
61 TPG 0.582609 0.840909
62 DBG 0.582609 0.948718
63 2GP 0.574713 0.96
64 FE9 0.570175 0.776596
65 GCP G 0.56 0.921053
66 A G 0.553571 0.935065
67 G A A A 0.553571 0.923077
68 MGP 0.553191 0.961039
69 U A G G 0.548673 0.935065
70 G4M 0.548387 0.880952
71 6G0 0.547368 0.961039
72 G1R G1R 0.542373 0.924051
73 P2G 0.527473 0.883117
74 PGD O 0.525 0.850575
75 ADP 0.522222 0.92
76 R5I 0.520833 0.946667
77 R7I 0.520833 0.946667
78 GGM 0.517544 0.901235
79 DGP 0.516484 0.910256
80 DG 0.516484 0.910256
81 P1G 0.516129 0.871795
82 G U 0.513274 0.9
83 G1G 0.508475 0.925
84 IMP 0.505495 0.959459
85 AKW 0.504425 0.890244
86 G C 0.504348 0.9
87 GPC 0.491525 0.879518
88 G7M 0.483871 0.948052
89 6AD 0.479592 0.841463
90 ATP 0.473684 0.92
91 HEJ 0.473684 0.92
92 G2Q 0.471154 0.961039
93 5FA 0.46875 0.92
94 AQP 0.46875 0.92
95 GTA 0.468468 0.936709
96 7DD 0.468085 0.906667
97 G G G RPC 0.466102 0.875
98 SGP 0.463158 0.82716
99 01G 0.462963 0.902439
100 HFD 0.459184 0.873418
101 B4P 0.457447 0.894737
102 AP5 0.457447 0.894737
103 A2D 0.456522 0.894737
104 6YZ 0.455446 0.896104
105 G G G C 0.455285 0.9125
106 5GP 5GP 0.454545 0.883117
107 ANP 0.454545 0.896104
108 ACQ 0.454545 0.896104
109 AT4 0.452632 0.884615
110 A G C C 0.451613 0.911392
111 APC G U 0.45082 0.886076
112 PRT 0.449541 0.959459
113 G U34 0.449153 0.888889
114 DG DG 0.448598 0.865854
115 ITT 0.447917 0.868421
116 BA3 0.446809 0.894737
117 C2E 0.444444 0.921053
118 PCG 0.444444 0.933333
119 35G 0.444444 0.933333
120 MGO 0.441176 0.864198
121 AN2 0.4375 0.907895
122 G C C C 0.4375 0.924051
123 M33 0.43299 0.883117
124 UCG 0.429688 0.911392
125 A G U 0.42963 0.888889
126 ACP 0.428571 0.896104
127 MGQ 0.424528 0.935897
128 AR6 0.424242 0.894737
129 7DT 0.424242 0.906667
130 APR 0.424242 0.894737
131 93A 0.42268 0.833333
132 A4P 0.420168 0.869048
133 G8D 0.42 0.875
134 AD9 0.42 0.896104
135 SAP 0.42 0.873418
136 AGS 0.42 0.873418
137 CA0 0.418367 0.896104
138 ATF 0.417476 0.884615
139 AGO 0.414634 0.888889
140 A G U U 0.414286 0.888889
141 NIA 0.413043 0.82716
142 MGV 0.412844 0.890244
143 TAT 0.411765 0.884615
144 T99 0.411765 0.884615
145 ADQ 0.411215 0.871795
146 A1R 0.411215 0.839506
147 RGT 0.410714 0.909091
148 CGP 0.409836 0.86747
149 C1Z 0.409091 0.986486
150 A 0.408602 0.893333
151 AMP 0.408602 0.893333
152 UP5 0.40678 0.873418
153 AMZ 0.406593 0.918919
154 C2R 0.406593 0.906667
155 JBT 0.405882 0.778947
156 A22 0.40566 0.907895
157 25L 0.405405 0.907895
158 ADX 0.40404 0.809524
159 8OD 0.401961 0.946667
160 50T 0.4 0.883117
161 4TC 0.4 0.851852
Ligand no: 2; Ligand: HDA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HDA 1 1
Ligand no: 3; Ligand: IMO; Similar ligands found: 169
No: Ligand ECFP6 Tc MDL keys Tc
1 IMO 1 1
2 A 0.657534 0.928571
3 AMP 0.657534 0.928571
4 DOI 0.567901 0.915493
5 6C6 0.564706 0.866667
6 6IA 0.55814 0.822785
7 ITT 0.554217 0.985294
8 PGS 0.554217 0.868421
9 A2D 0.55 0.902778
10 ABM 0.55 0.876712
11 ADP 0.548781 0.929577
12 2SA 0.545455 0.891892
13 BA3 0.536585 0.902778
14 AP2 0.536585 0.891892
15 A12 0.536585 0.891892
16 71V 0.536585 0.844156
17 B4P 0.53012 0.902778
18 AP5 0.53012 0.902778
19 HEJ 0.529412 0.929577
20 ATP 0.529412 0.929577
21 N6P 0.526882 0.955882
22 SRA 0.525 0.878378
23 AT4 0.52381 0.891892
24 AN2 0.52381 0.916667
25 AQP 0.523256 0.929577
26 PRX 0.523256 0.853333
27 5FA 0.523256 0.929577
28 APC 0.523256 0.891892
29 25A 0.521739 0.929577
30 6K6 0.521739 0.915493
31 7RP 0.518519 0.970149
32 CA0 0.517647 0.878378
33 ADX 0.517647 0.8125
34 AU1 0.517647 0.90411
35 M33 0.517647 0.890411
36 P2P 0.512195 0.970588
37 50T 0.511628 0.890411
38 ACP 0.511628 0.90411
39 AIR 0.506667 0.859155
40 AR6 0.505747 0.902778
41 APR 0.505747 0.902778
42 TAT 0.505618 0.891892
43 T99 0.505618 0.891892
44 ACQ 0.505618 0.90411
45 AGS 0.5 0.88
46 AD9 0.5 0.90411
47 RBY 0.5 0.866667
48 SAP 0.5 0.88
49 ADV 0.5 0.866667
50 RMB 0.493976 0.911765
51 7RA 0.493976 0.915493
52 C2R 0.493671 0.837838
53 AMZ 0.493671 0.849315
54 6YZ 0.48913 0.90411
55 ANP 0.488889 0.90411
56 GAP 0.488889 0.853333
57 ADQ 0.484211 0.878378
58 5AL 0.483516 0.890411
59 ADP PO3 0.483146 0.901408
60 NIA 0.481481 0.78481
61 A22 0.478723 0.916667
62 ATF 0.478261 0.891892
63 AAM 0.47619 0.928571
64 1RB 0.47561 0.925373
65 9ZD 0.473684 0.868421
66 9ZA 0.473684 0.868421
67 5SV 0.473684 0.810127
68 SRP 0.473118 0.866667
69 93A 0.471264 0.792683
70 SON 0.471264 0.891892
71 RBZ 0.46988 0.885714
72 RGT 0.465347 0.917808
73 A3P 0.465116 0.928571
74 PMO 0.465116 0.913043
75 PTJ 0.464646 0.857143
76 ARU 0.463918 0.846154
77 MAP 0.463158 0.88
78 ALF ADP 0.462366 0.831169
79 ADP ALF 0.462366 0.831169
80 ADP BMA 0.459184 0.853333
81 FAI 0.458824 0.849315
82 JLN 0.458824 0.849315
83 8QN 0.458333 0.890411
84 OOB 0.458333 0.890411
85 LMS 0.457831 0.790123
86 ADP VO4 0.457447 0.890411
87 VO4 ADP 0.457447 0.890411
88 LAD 0.454545 0.822785
89 PAJ 0.453608 0.822785
90 4AD 0.453608 0.855263
91 A1R 0.453608 0.844156
92 AMO 0.453608 0.866667
93 A3R 0.453608 0.844156
94 NB8 0.45 0.833333
95 5GP 0.449438 0.866667
96 G 0.449438 0.866667
97 00A 0.44898 0.844156
98 AHX 0.44898 0.833333
99 DLL 0.44898 0.890411
100 A2P 0.448276 0.914286
101 DAL AMP 0.447917 0.864865
102 HFD 0.445652 0.88
103 25L 0.445545 0.916667
104 OAD 0.444444 0.878378
105 9X8 0.444444 0.855263
106 3UK 0.444444 0.878378
107 TAD 0.443396 0.822785
108 IMP 0.443182 0.890411
109 B5V 0.44 0.891892
110 PR8 0.44 0.8125
111 WAQ 0.44 0.844156
112 7D5 0.439024 0.837838
113 YAP 0.436893 0.88
114 B5Y 0.436893 0.88
115 1ZZ 0.435644 0.802469
116 3OD 0.435644 0.878378
117 ME8 0.435644 0.802469
118 BIS 0.435644 0.868421
119 FYA 0.435644 0.864865
120 JB6 0.435644 0.844156
121 TXA 0.435644 0.866667
122 XYA 0.434211 0.777778
123 ADN 0.434211 0.777778
124 RAB 0.434211 0.777778
125 GA7 0.433962 0.842105
126 XAH 0.432692 0.802469
127 26A 0.43038 0.746667
128 AOC 0.430233 0.780822
129 4UV 0.428571 0.855263
130 9SN 0.427184 0.833333
131 5AS 0.426966 0.744186
132 A A 0.425743 0.902778
133 V3L 0.425532 0.929577
134 FA5 0.423077 0.866667
135 B5M 0.423077 0.88
136 ATP A A A 0.423077 0.888889
137 G7M 0.422222 0.833333
138 6AD 0.421053 0.846154
139 7MD 0.420561 0.802469
140 4UU 0.420561 0.855263
141 MTP 0.417722 0.736842
142 MYR AMP 0.417476 0.780488
143 GTA 0.416667 0.825
144 3DH 0.416667 0.733333
145 IRN 0.415584 0.880597
146 TYR AMP 0.415094 0.855263
147 RVP 0.414634 0.833333
148 AHZ 0.412844 0.780488
149 6MD 0.4125 0.767123
150 G3A 0.411215 0.857143
151 G5P 0.407407 0.857143
152 AFH 0.407407 0.822785
153 TXD 0.405405 0.844156
154 4UW 0.405405 0.822785
155 6V0 0.405405 0.833333
156 5N5 0.405063 0.753425
157 8BR 0.404494 0.866667
158 PAP 0.404255 0.915493
159 DQV 0.40367 0.890411
160 A5A 0.402062 0.771084
161 AMP DBH 0.401869 0.853333
162 TXE 0.401786 0.844156
163 TYM 0.401786 0.866667
164 T5A 0.4 0.783133
165 5CD 0.4 0.763889
166 G5A 0.4 0.744186
167 AVV 0.4 0.833333
168 A4D 0.4 0.753425
169 LAQ 0.4 0.802469
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IWE; Ligand: IMP; 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: 1iwe.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1IWE; Ligand: IMP; 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: 1iwe.bio1) has 89 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1IWE; Ligand: IMP; 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: 1iwe.bio1) has 73 residues
No: Leader PDB Ligand Sequence Similarity
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