Receptor
PDB id Resolution Class Description Source Keywords
1P9B 2 Å EC: 6.3.4.4 STRUCTURE OF FULLY LIGATED ADENYLOSUCCINATE SYNTHETASE FROM FALCIPARUM PLASMODIUM FALCIPARUM LIGASE
Ref.: CRYSTAL STRUCTURE OF FULLY LIGATED ADENYLOSUCCINATE SYNTHETASE FROM PLASMODIUM FALCIPARUM. J.MOL.BIOL. V. 335 1251 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GDP A:1603;
Valid;
none;
submit data
443.201 C10 H15 N5 O11 P2 c1nc2...
HDA A:1602;
Valid;
none;
submit data
119.076 C3 H5 N O4 C(C(=...
IMO A:1601;
Valid;
none;
submit data
428.186 C10 H14 N4 O11 P2 c1nc2...
MG A:1600;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NO3 A:1604;
Invalid;
none;
submit data
62.005 N O3 [N+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1P9B 2 Å EC: 6.3.4.4 STRUCTURE OF FULLY LIGATED ADENYLOSUCCINATE SYNTHETASE FROM FALCIPARUM PLASMODIUM FALCIPARUM LIGASE
Ref.: CRYSTAL STRUCTURE OF FULLY LIGATED ADENYLOSUCCINATE SYNTHETASE FROM PLASMODIUM FALCIPARUM. J.MOL.BIOL. V. 335 1251 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1P9B - HDA C3 H5 N O4 C(C(=O)O)N....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1P9B - HDA C3 H5 N O4 C(C(=O)O)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: 168
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 GNP 0.839506 0.973684
6 9GM 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 GKE 0.747253 0.961039
18 GDD 0.747253 0.961039
19 GDC 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 GDR 0.72043 0.961039
26 GFB 0.72043 0.961039
27 GTG 0.72043 0.936709
28 G4P 0.715909 0.986486
29 6CK 0.712766 0.936709
30 G3A 0.712766 0.973684
31 GDP AF3 0.7 0.888889
32 GDP ALF 0.7 0.888889
33 ALF GDP 0.7 0.888889
34 YGP 0.698925 0.901235
35 JB2 0.697917 0.961039
36 GKD 0.697917 0.961039
37 GPD 0.690722 0.925
38 GDX 0.690722 0.973684
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 GDP 7MG 0.636364 0.911392
44 DGI 0.636364 0.923077
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 KB7 0.629214 0.82716
52 CG2 0.622642 0.936709
53 FEG 0.619048 0.879518
54 MGD 0.614679 0.891566
55 ZGP 0.613208 0.869048
56 GH3 0.612903 0.973333
57 3GP 0.611765 0.946667
58 MD1 0.607143 0.891566
59 PGD 0.59292 0.925
60 DGT 0.591398 0.923077
61 BGO 0.588785 0.924051
62 TPG 0.582609 0.840909
63 DBG 0.582609 0.948718
64 KBD 0.581633 0.82716
65 2GP 0.574713 0.96
66 FE9 0.570175 0.776596
67 GCP G 0.56 0.921053
68 KBJ 0.558824 0.797619
69 G A A A 0.553571 0.923077
70 A G 0.553571 0.935065
71 MGP 0.553191 0.961039
72 U A G G 0.548673 0.935065
73 G4M 0.548387 0.880952
74 6G0 0.547368 0.961039
75 G1R G1R 0.542373 0.924051
76 P2G 0.527473 0.883117
77 PGD O 0.525 0.850575
78 ADP 0.522222 0.92
79 R5I 0.520833 0.946667
80 R7I 0.520833 0.946667
81 GGM 0.517544 0.901235
82 DGP 0.516484 0.910256
83 DG 0.516484 0.910256
84 P1G 0.516129 0.871795
85 G U 0.513274 0.9
86 G1G 0.508475 0.925
87 IMP 0.505495 0.959459
88 AKW 0.504425 0.890244
89 G C 0.504348 0.9
90 GPC 0.491525 0.879518
91 G7M 0.483871 0.948052
92 6AD 0.479592 0.841463
93 ATP 0.473684 0.92
94 HEJ 0.473684 0.92
95 G2Q 0.471154 0.961039
96 AQP 0.46875 0.92
97 5FA 0.46875 0.92
98 GTA 0.468468 0.936709
99 7DD 0.468085 0.906667
100 G G G RPC 0.466102 0.875
101 SGP 0.463158 0.82716
102 01G 0.462963 0.902439
103 JSQ 0.459184 0.873418
104 HFD 0.459184 0.873418
105 AP5 0.457447 0.894737
106 B4P 0.457447 0.894737
107 A2D 0.456522 0.894737
108 6YZ 0.455446 0.896104
109 G G G C 0.455285 0.9125
110 ANP 0.454545 0.896104
111 5GP 5GP 0.454545 0.883117
112 ACQ 0.454545 0.896104
113 AT4 0.452632 0.884615
114 A G C C 0.451613 0.911392
115 APC G U 0.45082 0.886076
116 PRT 0.449541 0.959459
117 G U34 0.449153 0.888889
118 DG DG 0.448598 0.865854
119 ITT 0.447917 0.868421
120 BA3 0.446809 0.894737
121 35G 0.444444 0.933333
122 PCG 0.444444 0.933333
123 C2E 0.444444 0.921053
124 MGO 0.441176 0.864198
125 AN2 0.4375 0.907895
126 G C C C 0.4375 0.924051
127 NO7 0.436893 0.860759
128 M33 0.43299 0.883117
129 UCG 0.429688 0.911392
130 A G U 0.42963 0.888889
131 ACP 0.428571 0.896104
132 MGQ 0.424528 0.935897
133 7DT 0.424242 0.906667
134 APR 0.424242 0.894737
135 AR6 0.424242 0.894737
136 93A 0.42268 0.833333
137 A4P 0.420168 0.869048
138 AGS 0.42 0.873418
139 AD9 0.42 0.896104
140 G8D 0.42 0.875
141 SAP 0.42 0.873418
142 CA0 0.418367 0.896104
143 ATF 0.417476 0.884615
144 AGO 0.414634 0.888889
145 A G U U 0.414286 0.888889
146 KG4 0.414141 0.896104
147 NIA 0.413043 0.82716
148 MGV 0.412844 0.890244
149 T99 0.411765 0.884615
150 TAT 0.411765 0.884615
151 A1R 0.411215 0.839506
152 ADQ 0.411215 0.871795
153 RGT 0.410714 0.909091
154 CGP 0.409836 0.86747
155 HQG 0.409524 0.907895
156 C1Z 0.409091 0.986486
157 AMP 0.408602 0.893333
158 A 0.408602 0.893333
159 UP5 0.40678 0.873418
160 C2R 0.406593 0.906667
161 AMZ 0.406593 0.918919
162 JBT 0.405882 0.778947
163 A22 0.40566 0.907895
164 25L 0.405405 0.907895
165 ADX 0.40404 0.809524
166 8OD 0.401961 0.946667
167 4TC 0.4 0.851852
168 50T 0.4 0.883117
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: 184
No: Ligand ECFP6 Tc MDL keys Tc
1 IMO 1 1
2 AMP 0.657534 0.928571
3 A 0.657534 0.928571
4 6MZ 0.623377 0.915493
5 DOI 0.567901 0.915493
6 6C6 0.564706 0.866667
7 6IA 0.55814 0.822785
8 PGS 0.554217 0.868421
9 ITT 0.554217 0.985294
10 A2D 0.55 0.902778
11 45A 0.55 0.876712
12 ABM 0.55 0.876712
13 ADP 0.548781 0.929577
14 2SA 0.545455 0.891892
15 BA3 0.536585 0.902778
16 AP2 0.536585 0.891892
17 71V 0.536585 0.844156
18 A12 0.536585 0.891892
19 AP5 0.53012 0.902778
20 B4P 0.53012 0.902778
21 HEJ 0.529412 0.929577
22 ATP 0.529412 0.929577
23 N6P 0.526882 0.955882
24 SRA 0.525 0.878378
25 AT4 0.52381 0.891892
26 AN2 0.52381 0.916667
27 APC 0.523256 0.891892
28 AQP 0.523256 0.929577
29 5FA 0.523256 0.929577
30 PRX 0.523256 0.853333
31 25A 0.521739 0.929577
32 6K6 0.521739 0.915493
33 7RP 0.518519 0.970149
34 CA0 0.517647 0.878378
35 M33 0.517647 0.890411
36 ADX 0.517647 0.8125
37 AU1 0.517647 0.90411
38 P2P 0.512195 0.970588
39 KG4 0.511628 0.878378
40 50T 0.511628 0.890411
41 ACP 0.511628 0.90411
42 AIR 0.506667 0.859155
43 ADP MG 0.505882 0.901408
44 APR 0.505747 0.902778
45 AR6 0.505747 0.902778
46 TAT 0.505618 0.891892
47 T99 0.505618 0.891892
48 ACQ 0.505618 0.90411
49 APC MG 0.5 0.876712
50 AGS 0.5 0.88
51 SAP 0.5 0.88
52 ADV 0.5 0.866667
53 RBY 0.5 0.866667
54 AD9 0.5 0.90411
55 RMB 0.493976 0.911765
56 7RA 0.493976 0.915493
57 C2R 0.493671 0.837838
58 AMZ 0.493671 0.849315
59 6YZ 0.48913 0.90411
60 GAP 0.488889 0.853333
61 ANP 0.488889 0.90411
62 ADQ 0.484211 0.878378
63 NO7 0.483871 0.891892
64 HQG 0.483871 0.916667
65 5AL 0.483516 0.890411
66 8LE 0.483516 0.855263
67 ADP PO3 0.483146 0.901408
68 ATP MG 0.483146 0.901408
69 NIA 0.481481 0.78481
70 A22 0.478723 0.916667
71 ATF 0.478261 0.891892
72 AAM 0.47619 0.928571
73 1RB 0.47561 0.925373
74 9ZA 0.473684 0.868421
75 9ZD 0.473684 0.868421
76 5SV 0.473684 0.810127
77 8LH 0.473118 0.866667
78 SRP 0.473118 0.866667
79 93A 0.471264 0.792683
80 SON 0.471264 0.891892
81 RBZ 0.46988 0.885714
82 RGT 0.465347 0.917808
83 PMO 0.465116 0.913043
84 A3P 0.465116 0.928571
85 PTJ 0.464646 0.857143
86 ARU 0.463918 0.846154
87 8LQ 0.463158 0.866667
88 MAP 0.463158 0.88
89 ALF ADP 0.462366 0.831169
90 ADP ALF 0.462366 0.831169
91 ADP BMA 0.459184 0.853333
92 FAI 0.458824 0.849315
93 JLN 0.458824 0.849315
94 OZV 0.458333 0.902778
95 OOB 0.458333 0.890411
96 8QN 0.458333 0.890411
97 LMS 0.457831 0.790123
98 VO4 ADP 0.457447 0.890411
99 ADP VO4 0.457447 0.890411
100 LAD 0.454545 0.822785
101 A3R 0.453608 0.844156
102 AMO 0.453608 0.866667
103 A1R 0.453608 0.844156
104 PAJ 0.453608 0.822785
105 4AD 0.453608 0.855263
106 NB8 0.45 0.833333
107 5GP 0.449438 0.866667
108 G 0.449438 0.866667
109 AHX 0.44898 0.833333
110 DLL 0.44898 0.890411
111 00A 0.44898 0.844156
112 A2P 0.448276 0.914286
113 DAL AMP 0.447917 0.864865
114 JSQ 0.445652 0.88
115 HFD 0.445652 0.88
116 25L 0.445545 0.916667
117 OAD 0.444444 0.878378
118 3UK 0.444444 0.878378
119 9X8 0.444444 0.855263
120 TAD 0.443396 0.822785
121 IMP 0.443182 0.890411
122 B5V 0.44 0.891892
123 PR8 0.44 0.8125
124 WAQ 0.44 0.844156
125 7D5 0.439024 0.837838
126 B5Y 0.436893 0.88
127 YAP 0.436893 0.88
128 TXA 0.435644 0.866667
129 ME8 0.435644 0.802469
130 JB6 0.435644 0.844156
131 1ZZ 0.435644 0.802469
132 3OD 0.435644 0.878378
133 FYA 0.435644 0.864865
134 BIS 0.435644 0.868421
135 ADN 0.434211 0.777778
136 XYA 0.434211 0.777778
137 RAB 0.434211 0.777778
138 GA7 0.433962 0.842105
139 XAH 0.432692 0.802469
140 26A 0.43038 0.746667
141 AOC 0.430233 0.780822
142 4UV 0.428571 0.855263
143 9SN 0.427184 0.833333
144 5AS 0.426966 0.744186
145 A A 0.425743 0.902778
146 V3L 0.425532 0.929577
147 ATP A A A 0.423077 0.888889
148 FA5 0.423077 0.866667
149 ATP A 0.423077 0.888889
150 B5M 0.423077 0.88
151 G7M 0.422222 0.833333
152 6AD 0.421053 0.846154
153 7MD 0.420561 0.802469
154 4UU 0.420561 0.855263
155 MTP 0.417722 0.736842
156 MYR AMP 0.417476 0.780488
157 3DH 0.416667 0.733333
158 GTA 0.416667 0.825
159 IRN 0.415584 0.880597
160 TYR AMP 0.415094 0.855263
161 RVP 0.414634 0.833333
162 AHZ 0.412844 0.780488
163 6MD 0.4125 0.767123
164 G3A 0.411215 0.857143
165 AFH 0.407407 0.822785
166 G5P 0.407407 0.857143
167 ERJ 0.406977 0.788732
168 4UW 0.405405 0.822785
169 6V0 0.405405 0.833333
170 TXD 0.405405 0.844156
171 5N5 0.405063 0.753425
172 8BR 0.404494 0.866667
173 PAP 0.404255 0.915493
174 DQV 0.40367 0.890411
175 A5A 0.402062 0.771084
176 AMP DBH 0.401869 0.853333
177 TYM 0.401786 0.866667
178 TXE 0.401786 0.844156
179 5CD 0.4 0.763889
180 AVV 0.4 0.833333
181 LAQ 0.4 0.802469
182 T5A 0.4 0.783133
183 A4D 0.4 0.753425
184 G5A 0.4 0.744186
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1P9B; 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: 1p9b.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1P9B; 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: 1p9b.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1P9B; Ligand: HDA; 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: 1p9b.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1P9B; Ligand: HDA; 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: 1p9b.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1P9B; Ligand: IMO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1p9b.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1P9B; Ligand: IMO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1p9b.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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