Receptor
PDB id Resolution Class Description Source Keywords
1MEZ 2.4 Å EC: 6.3.4.4 STRUCTURE OF THE RECOMBINANT MOUSE-MUSCLE ADENYLOSUCCINATE S COMPLEXED WITH SAMP, GDP, SO4(2-), AND MG(2+) MUS MUSCULUS PURINE BIOSYNTHESIS GTP-BINDING MULTIGENE FAMILY LIGASE
Ref.: FEEDBACK INHIBITION AND PRODUCT COMPLEXES OF RECOMB MOUSE MUSCLE ADENYLOSUCCINATE SYNTHETASE. J.BIOL.CHEM. V. 277 40536 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2SA A:1455;
Valid;
none;
submit data
463.293 C14 H18 N5 O11 P c1nc(...
GDP A:1452;
Valid;
none;
submit data
443.201 C10 H15 N5 O11 P2 c1nc2...
MG A:1453;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
SO4 A:1454;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
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: 2SA; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 2SA 1 1
2 6IA 0.622222 0.851852
3 6C6 0.611111 0.896104
4 6K6 0.56701 0.893333
5 A 0.564706 0.905405
6 AMP 0.564706 0.905405
7 IMO 0.545455 0.891892
8 AMO 0.5 0.972973
9 PGS 0.5 0.85
10 ADP 0.494624 0.932432
11 7MC 0.491228 0.878049
12 CA0 0.484211 0.933333
13 ITT 0.484211 0.905405
14 71V 0.483871 0.85
15 HEJ 0.479167 0.932432
16 ATP 0.479167 0.932432
17 ABM 0.478261 0.857143
18 A2D 0.478261 0.906667
19 7MD 0.477477 0.9
20 C2R 0.477273 0.893333
21 25A 0.475728 0.906667
22 5FA 0.474227 0.932432
23 AQP 0.474227 0.932432
24 4AD 0.471154 0.96
25 6MD 0.470588 0.776316
26 5AL 0.47 0.92
27 AU1 0.46875 0.907895
28 A12 0.468085 0.921053
29 BA3 0.468085 0.906667
30 AP2 0.468085 0.921053
31 PTJ 0.46729 0.886076
32 TXA 0.46729 0.921053
33 AHX 0.466667 0.910256
34 N6P 0.466667 0.878378
35 AP5 0.463158 0.906667
36 B4P 0.463158 0.906667
37 JLN 0.462366 0.905405
38 9ZD 0.461538 0.897436
39 9ZA 0.461538 0.897436
40 SRP 0.460784 0.946667
41 AMZ 0.460674 0.88
42 T99 0.46 0.896104
43 TAT 0.46 0.896104
44 APC 0.459184 0.921053
45 AT4 0.458333 0.896104
46 AN2 0.458333 0.92
47 SRA 0.456522 0.858974
48 TT8 0.456311 0.7625
49 NB8 0.453704 0.935065
50 ADX 0.453608 0.819277
51 M33 0.453608 0.894737
52 XAH 0.45045 0.853659
53 ACP 0.44898 0.933333
54 50T 0.44898 0.894737
55 8QN 0.447619 0.92
56 FAI 0.446809 0.88
57 6YZ 0.446602 0.933333
58 GAP 0.445545 0.883117
59 ANP 0.445545 0.907895
60 ACQ 0.445545 0.933333
61 AR6 0.444444 0.932432
62 PRX 0.444444 0.835443
63 WAQ 0.444444 0.897436
64 APR 0.444444 0.932432
65 PAJ 0.443396 0.875
66 DSZ 0.443396 0.835294
67 SON 0.443299 0.946667
68 SAP 0.44 0.884615
69 RBY 0.44 0.921053
70 AD9 0.44 0.907895
71 ADV 0.44 0.921053
72 AGS 0.44 0.884615
73 DLL 0.439252 0.92
74 DAL AMP 0.438095 0.894737
75 A22 0.438095 0.92
76 AIR 0.436782 0.84
77 7RP 0.43617 0.890411
78 NIA 0.434783 0.771084
79 OOB 0.433962 0.92
80 IOT 0.433333 0.86747
81 LAD 0.431193 0.898734
82 B5V 0.431193 0.896104
83 PR8 0.431193 0.8875
84 1RB 0.430108 0.849315
85 ME8 0.427273 0.876543
86 FYA 0.427273 0.894737
87 00A 0.425926 0.873418
88 ARU 0.425926 0.829268
89 ADP PO3 0.425743 0.88
90 MAP 0.424528 0.884615
91 25L 0.423423 0.92
92 ATF 0.423077 0.896104
93 OAD 0.422018 0.933333
94 3UK 0.422018 0.907895
95 AAM 0.416667 0.905405
96 ADQ 0.416667 0.907895
97 P2P 0.416667 0.866667
98 7RA 0.416667 0.893333
99 RMB 0.416667 0.837838
100 YAP 0.415929 0.934211
101 FA5 0.415929 0.946667
102 48N 0.415254 0.910256
103 3OD 0.414414 0.933333
104 JB6 0.414414 0.85
105 1ZZ 0.414414 0.831325
106 ARG AMP 0.413793 0.865854
107 TSB 0.411215 0.790698
108 RBZ 0.410526 0.815789
109 5GP 0.41 0.871795
110 G 0.41 0.871795
111 A5A 0.409524 0.77907
112 ALF ADP 0.409524 0.814815
113 ADP ALF 0.409524 0.814815
114 9X8 0.409091 0.884615
115 A2P 0.408163 0.891892
116 5SV 0.407407 0.795181
117 9SN 0.40708 0.8625
118 RVP 0.406593 0.815789
119 5X8 0.405941 0.802632
120 SSA 0.40566 0.813953
121 ADP VO4 0.40566 0.87013
122 VO4 ADP 0.40566 0.87013
123 GSU 0.405405 0.813953
124 IMP 0.40404 0.894737
125 NSS 0.40367 0.813953
126 A3R 0.40367 0.897436
127 A1R 0.40367 0.897436
128 B5Y 0.403509 0.884615
129 B5M 0.403509 0.884615
130 YLP 0.403361 0.855422
131 VMS 0.401869 0.761364
132 52H 0.401869 0.752809
133 54H 0.401869 0.761364
134 GUO 0.401869 0.857143
135 BIS 0.401786 0.873418
136 1PR 0.401786 0.8375
137 6AD 0.4 0.851852
138 LMS 0.4 0.776471
139 93A 0.4 0.821429
140 36A 0.4 0.717647
141 F2R 0.4 0.901235
Ligand no: 2; 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
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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