Receptor
PDB id Resolution Class Description Source Keywords
1DGM 1.8 Å EC: 2.7.1.20 CRYSTAL STRUCTURE OF ADENOSINE KINASE FROM TOXOPLASMA GONDII TOXOPLASMA GONDII TOXOPLASMA GONDII ADENOSINE KINASE PURINE METABOLISM TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF ADENOSINE KINASE FROM TOXOPLASMA GONDII AT 1.8 A RESOLUTION. PROTEIN SCI. V. 9 704 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:370;
 Invalid;
 none;
 submit data
60.052 C2 H4 O2 CC(=O...
ADN A:375;
 Valid;
 none;
 submit data
267.241 C10 H13 N5 O4 c1nc(...
CL A:385;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
MG A:380;
 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
2ABS 1.1 Å EC: 2.7.1.20 CRYSTAL STRUCTURE OF T. GONDII ADENOSINE KINASE COMPLEXED WITH AMP-PCP TOXOPLASMA GONDII RIBOKINASE FOLD; ALPHA/BETA; INTERMEDIATE CONFORMATION SIGNALING PROTEINTRANSFERASE
Ref.: STRUCTURE OF TOXOPLASMA GONDII ADENOSINE KINASE IN COMPLEX WITH AN ATP ANALOG AT 1.1 ANGSTROMS RESOLUTION. ACTA CRYSTALLOGR.,SECT.D V. 62 140 2006
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2AA0 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
2 2A9Z - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
3 2ABS - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
4 2A9Y - 26A C12 H17 N5 O4 CN(C)c1c2c....
5 1DGM - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 1LIJ - RPP C10 H14 I N5 O4 c1nc(c2c(n....
7 1LII - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 2AB8 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2AA0 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
2 2A9Z - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
3 2ABS - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
4 2A9Y - 26A C12 H17 N5 O4 CN(C)c1c2c....
5 1DGM - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 1LIJ - RPP C10 H14 I N5 O4 c1nc(c2c(n....
7 1LII - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 2AB8 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
50% 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 2AA0 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
2 2A9Z - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
3 2ABS - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
4 2A9Y - 26A C12 H17 N5 O4 CN(C)c1c2c....
5 1DGM - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 1LIJ - RPP C10 H14 I N5 O4 c1nc(c2c(n....
7 1LII - ADN C10 H13 N5 O4 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADN; Similar ligands found: 247
No: Ligand ECFP6 Tc MDL keys Tc
1 RAB 1 1
2 XYA 1 1
3 ADN 1 1
4 5N5 0.811321 0.967742
5 5CD 0.796296 0.920635
6 A4D 0.796296 0.967742
7 MTA 0.758621 0.878788
8 EP4 0.754386 0.852941
9 M2T 0.741379 0.828571
10 DTA 0.741379 0.865672
11 AMP 0.709677 0.842857
12 A 0.709677 0.842857
13 3DH 0.704918 0.878788
14 ZAS 0.68254 0.84058
15 5AD 0.672727 0.854839
16 SRA 0.671875 0.797297
17 AMP MG 0.661538 0.819444
18 DSH 0.661538 0.842857
19 AOC 0.661538 0.907692
20 A3N 0.651515 0.923077
21 A2D 0.651515 0.84507
22 ABM 0.651515 0.819444
23 ADP 0.647059 0.84507
24 S4M 0.641791 0.766234
25 3AM 0.640625 0.828571
26 A12 0.632353 0.810811
27 BA3 0.632353 0.84507
28 AP2 0.632353 0.810811
29 MAO 0.632353 0.75641
30 NOS 0.631579 0.935484
31 AP5 0.623188 0.84507
32 B4P 0.623188 0.84507
33 5AS 0.623188 0.714286
34 ATP 0.619718 0.84507
35 A7D 0.614286 0.909091
36 SON 0.614286 0.786667
37 AQP 0.611111 0.84507
38 5FA 0.611111 0.84507
39 APC 0.611111 0.810811
40 2FA 0.606557 0.924242
41 26A 0.606557 0.893939
42 M33 0.605634 0.833333
43 ADX 0.605634 0.759494
44 MHZ 0.605634 0.75641
45 ADP MG 0.605634 0.808219
46 CA0 0.605634 0.821918
47 AU1 0.605634 0.821918
48 AGS 0.60274 0.8
49 SAP 0.60274 0.8
50 AD9 0.60274 0.821918
51 2AM 0.6 0.842857
52 ADP BEF 0.597222 0.786667
53 50T 0.597222 0.833333
54 BEF ADP 0.597222 0.786667
55 SFG 0.597222 0.850746
56 ACP 0.597222 0.821918
57 MTP 0.590164 0.852941
58 APR 0.589041 0.84507
59 AR6 0.589041 0.84507
60 PRX 0.589041 0.797297
61 A3G 0.588235 0.938462
62 TAT 0.586667 0.810811
63 ACQ 0.586667 0.821918
64 A3P 0.585714 0.816901
65 A5D 0.581081 0.865672
66 RBY 0.581081 0.810811
67 SA8 0.581081 0.794521
68 ADP PO3 0.581081 0.842857
69 ADV 0.581081 0.810811
70 1DA 0.580645 1
71 6MD 0.580645 0.952381
72 ADQ 0.575 0.847222
73 OVE 0.573529 0.808219
74 ATP MG 0.573333 0.808219
75 SAI 0.573333 0.828571
76 G5A 0.573333 0.714286
77 SAH 0.573333 0.84058
78 A22 0.56962 0.833333
79 SAM 0.565789 0.773333
80 GAP 0.565789 0.821918
81 ANP 0.565789 0.821918
82 NEC 0.565217 0.876923
83 3AD 0.564516 0.951613
84 25A 0.5625 0.819444
85 EEM 0.558442 0.773333
86 5AL 0.558442 0.808219
87 AAT 0.558442 0.819444
88 ALF ADP 0.551282 0.776316
89 ADP ALF 0.551282 0.776316
90 A5A 0.551282 0.719512
91 ATF 0.551282 0.810811
92 CC5 0.55 0.935484
93 A3S 0.547945 0.953125
94 SRP 0.544304 0.810811
95 SMM 0.544304 0.74359
96 SSA 0.544304 0.73494
97 ADP VO4 0.544304 0.808219
98 ANP MG 0.544304 0.776316
99 S7M 0.544304 0.773333
100 QQX 0.544118 0.756757
101 ADP BMA 0.542169 0.847222
102 A2P 0.541667 0.802817
103 3D1 0.539683 0.907692
104 3L1 0.539683 0.907692
105 PAP 0.539474 0.830986
106 VMS 0.5375 0.702381
107 52H 0.5375 0.694118
108 54H 0.5375 0.702381
109 LSS 0.536585 0.678161
110 ACK 0.536232 0.811594
111 QQY 0.536232 0.767123
112 A3T 0.533333 0.968254
113 53H 0.530864 0.694118
114 DAL AMP 0.530864 0.808219
115 5CA 0.530864 0.73494
116 MAP 0.530864 0.8
117 TSB 0.530864 0.731707
118 GEK 0.52439 0.805556
119 OAD 0.52381 0.821918
120 25L 0.523256 0.833333
121 PA7 0.520548 0.826087
122 PPS 0.518987 0.7375
123 PAJ 0.518072 0.792208
124 NSS 0.518072 0.714286
125 DSZ 0.518072 0.714286
126 A1R 0.518072 0.813333
127 4AD 0.518072 0.8
128 0UM 0.518072 0.808219
129 AMO 0.518072 0.810811
130 6CR 0.515152 0.910448
131 SP1 0.514286 0.77027
132 RP1 0.514286 0.77027
133 2VA 0.513158 0.938462
134 00A 0.511905 0.766234
135 NVA LMS 0.511905 0.678161
136 DLL 0.511905 0.808219
137 AHX 0.511905 0.802632
138 ME8 0.511628 0.728395
139 3OD 0.511628 0.821918
140 PTJ 0.511628 0.75641
141 V3L 0.506329 0.819444
142 LEU LMS 0.505882 0.678161
143 A6D 0.505882 0.763158
144 K15 0.505882 0.763158
145 AD3 0.5 1
146 GSU 0.5 0.694118
147 KAA 0.5 0.689655
148 P5A 0.5 0.681818
149 2BA 0.5 0.814286
150 CMP 0.5 0.826087
151 LAD 0.5 0.769231
152 5F1 0.5 0.80597
153 NVA 2AD 0.5 0.867647
154 PR8 0.5 0.759494
155 ATR 0.5 0.816901
156 ATP A A A 0.494382 0.830986
157 TXA 0.494253 0.810811
158 BIS 0.494253 0.789474
159 NB8 0.494253 0.779221
160 FYA 0.494253 0.808219
161 1ZZ 0.494253 0.728395
162 IVH 0.493333 0.835616
163 MYR AMP 0.488636 0.728395
164 2A5 0.487179 0.797297
165 NOC 0.484375 0.903226
166 A2R 0.481928 0.833333
167 YAP 0.477778 0.776316
168 FA5 0.477778 0.786667
169 D3Y 0.47619 0.924242
170 AFH 0.473118 0.792208
171 AR6 AR6 0.473118 0.819444
172 XAH 0.472527 0.75
173 YSA 0.472527 0.694118
174 TBN 0.46875 0.983607
175 3BH 0.46875 0.953125
176 AMP DBH 0.467391 0.821918
177 101 0.465753 0.780822
178 LAQ 0.463158 0.728395
179 TO1 0.462687 0.952381
180 G3A 0.462366 0.779221
181 UPA 0.459184 0.813333
182 LPA AMP 0.458333 0.728395
183 7MD 0.457447 0.772152
184 G5P 0.457447 0.779221
185 A A A 0.454545 0.808219
186 5ID 0.454545 0.923077
187 TAD 0.452632 0.769231
188 GTA 0.452632 0.75
189 KH3 0.452632 0.776316
190 3NZ 0.449438 0.884058
191 TYM 0.44898 0.786667
192 WSA 0.44898 0.702381
193 AHZ 0.447917 0.728395
194 139 0.445545 0.782051
195 YLP 0.443299 0.731707
196 ARJ 0.441176 0.857143
197 AFX 0.441176 0.768116
198 AV2 0.440476 0.77027
199 DA 0.44 0.756757
200 D5M 0.44 0.756757
201 NXX 0.438776 0.810811
202 NAX 0.438776 0.759494
203 NAI 0.438776 0.789474
204 TXD 0.438776 0.789474
205 DND 0.438776 0.810811
206 UP5 0.438776 0.8
207 PO4 PO4 A A A A PO4 0.438202 0.802817
208 NA7 0.438202 0.810811
209 MZR 0.4375 0.859375
210 V1N 0.43617 0.819444
211 HO4 0.434783 0.952381
212 LA8 ALF 3PG 0.434343 0.746835
213 ALF ADP 3PG 0.434343 0.746835
214 AF3 ADP 3PG 0.434343 0.746835
215 IMO 0.434211 0.777778
216 3AT 0.433735 0.819444
217 G A A A 0.432692 0.779221
218 YLB 0.43 0.731707
219 YLC 0.43 0.75
220 7MC 0.43 0.753086
221 4TC 0.43 0.779221
222 AP0 0.43 0.779221
223 BS5 0.427184 0.674157
224 A4P 0.425743 0.73494
225 IOT 0.421569 0.722892
226 DAT 0.419753 0.76
227 COD 0.419048 0.72619
228 YLA 0.417476 0.731707
229 T5A 0.417476 0.731707
230 ADJ 0.417476 0.740741
231 J1D 0.415094 0.625
232 0XU 0.414634 0.823529
233 AYB 0.413462 0.722892
234 CNA 0.413462 0.810811
235 103 0.413333 0.716216
236 A U 0.411765 0.8
237 GMP 0.410959 0.882353
238 NAD IBO 0.409524 0.776316
239 GGZ 0.409091 0.7125
240 ITT 0.407407 0.791667
241 4TA 0.40566 0.719512
242 BTX 0.40566 0.710843
243 NAD 0.40566 0.808219
244 SFB 0.401961 0.709302
245 BT5 0.401869 0.702381
246 DZD 0.401869 0.769231
247 DTP 0.4 0.76
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ABS; Ligand: ACP; Similar sites found: 38
This union binding pocket(no: 1) in the query (biounit: 2abs.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1RKD ADP 0.000000000614 0.66781
2 1RKD RIB 0.0000000004249 0.6675
3 3NC9 TR3 0.0000001697 0.52933
4 3CQD ATP 0.000001885 0.49656
5 2C49 ANP 0.000000008544 0.48974
6 4C5N ACP 0.0001215 0.48577
7 2VAR ANP 0.00000002747 0.47543
8 2JG1 ANP 0.00000006438 0.47052
9 4C5N PXL 0.000128 0.46988
10 4C5N PXL 0.00008406 0.46364
11 4C5N ACP 0.0001236 0.46052
12 4DZ1 DAL 0.006746 0.4593
13 2JG1 ANP 0.00000007413 0.45809
14 2HW1 ANP 0.0000002894 0.4524
15 2J5V PCA 0.0114 0.45004
16 1XL8 152 0.01438 0.44016
17 4OVZ P85 0.01302 0.43715
18 1V1A ADP 0.0000007219 0.42929
19 4OVZ P85 0.01728 0.42849
20 4AQ4 G3P 0.03306 0.4176
21 4H6B 10X 0.02099 0.41657
22 2CI5 HCS 0.03648 0.41497
23 4H6B 10Y 0.02698 0.41457
24 3ZJX BOG 0.03896 0.41455
25 4H6B 10X 0.02315 0.41439
26 1DZK PRZ 0.02023 0.41387
27 3B9Q MLI 0.02728 0.41371
28 4BG4 ADP 0.01481 0.41074
29 1DZK PRZ 0.02032 0.41045
30 4ADM SRT 0.03806 0.41032
31 4H6B 10Y 0.04207 0.40796
32 4WNB 4BN 0.01973 0.40789
33 4OOE FOM 0.02764 0.40707
34 1WB4 SXX 0.04715 0.40544
35 2JGV ADP 0.000001617 0.40398
36 4P4T GDP 0.02184 0.40279
37 2VAR AMP 0.0000003629 0.40041
38 3GQT UFO 0.04381 0.40011
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