Receptor
PDB id Resolution Class Description Source Keywords
2AA0 1.75 Å EC: 2.7.1.20 CRYSTAL STRUCTURE OF T. GONDII ADENOSINE KINASE COMPLEXED WITH 6-METHYLMERCAPTOPURINE RIBOSIDE TOXOPLASMA GONDII RIBOKINASE FOLD; ALPHA/BETA; INTERMEDIATE CONFORMATION SIGNALING PROTEINTRANSFERASE
Ref.: SUBSTRATE ANALOGS INDUCE AN INTERMEDIATE CONFORMATIONAL CHANGE IN TOXOPLASMA GONDII ADENOSINE KINASE ACTA CRYSTALLOGR.,SECT.D V. 63 126 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:3001;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CL A:2001;
Invalid;
none;
submit data
35.453 Cl [Cl-]
MTP A:1001;
A:1002;
Valid;
Valid;
none;
none;
submit data
298.318 C11 H14 N4 O4 S CSc1c...
NA A:2002;
A:2003;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
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 WI TOXOPLASMA GONDII RIBOKINASE FOLD; ALPHA/BETA; INTERMEDIATE CONFORMATION SIGNPROTEIN TRANSFERASE
Ref.: STRUCTURE OF TOXOPLASMA GONDII ADENOSINE KINASE IN 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 2A9Z - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 2A9Y - 26A C12 H17 N5 O4 CN(C)c1c2c....
3 2AA0 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
4 2ABS - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
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 2A9Z - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 2A9Y - 26A C12 H17 N5 O4 CN(C)c1c2c....
3 2AA0 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
4 2ABS - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
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 (12)
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 2ABS - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
3 1DGM - ADN C10 H13 N5 O4 c1nc(c2c(n....
4 1LIJ - RPP C10 H14 I N5 O4 c1nc(c2c(n....
5 1LII - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 2AB8 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
7 1BX4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 2I6B ic50 = 68 nM 89I C23 H24 N6 O CN(C)c1ccc....
9 4O1L ic50 = 0.2 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
10 2I6A ic50 = 0.9 nM 5I5 C11 H13 I N4 O3 C[C@@H]1[C....
11 3LOO Ki = 860 nM B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
12 3OTX ic50 = 29.4 uM AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MTP; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 MTP 1 1
2 RAB 0.590164 0.852941
3 ADN 0.590164 0.852941
4 XYA 0.590164 0.852941
5 26A 0.578125 0.869565
6 6MD 0.578125 0.895522
7 1DA 0.507463 0.852941
8 MTA 0.5 0.828571
9 ERJ 0.493151 0.893939
10 EP4 0.492754 0.780822
11 5N5 0.477612 0.826087
12 5CD 0.470588 0.785714
13 A4D 0.470588 0.852941
14 3DH 0.465753 0.802817
15 DTA 0.464789 0.767123
16 M2T 0.464789 0.783784
17 2FA 0.463768 0.794521
18 6CR 0.450704 0.783784
19 ERS 0.444444 0.783784
20 ERP 0.439024 0.852941
21 AMP 0.434211 0.727273
22 A 0.434211 0.727273
23 6MZ 0.43038 0.763158
24 6RE 0.428571 0.717949
25 MAO 0.425 0.698795
26 AOC 0.423077 0.777778
27 DSH 0.423077 0.75
28 5X8 0.421687 0.767123
29 IVH 0.419753 0.864865
30 6IA 0.418605 0.690476
31 45A 0.417722 0.753247
32 IMO 0.417722 0.736842
33 J7C 0.417722 0.727273
34 ABM 0.417722 0.753247
35 A3N 0.417722 0.791667
36 ZAS 0.415584 0.723684
37 LMS 0.415584 0.662791
38 A7D 0.414634 0.805556
39 GJV 0.4125 0.708861
40 S4M 0.4125 0.728395
41 SA8 0.411765 0.730769
42 SRA 0.410256 0.734177
43 AMP MG 0.410256 0.736842
44 MHZ 0.409639 0.698795
45 SFG 0.404762 0.72973
46 ADP 0.402439 0.730769
47 5AS 0.402439 0.662921
48 A2D 0.4 0.730769
Similar Ligands (3D)
Ligand no: 1; Ligand: MTP; Similar ligands found: 257
No: Ligand Similarity coefficient
1 FM1 0.9928
2 NOS 0.9769
3 FMC 0.9760
4 TBN 0.9710
5 FMB 0.9704
6 IMH 0.9688
7 AD3 0.9676
8 ARJ 0.9604
9 DBM 0.9598
10 TAL 0.9594
11 NOC 0.9594
12 UA2 0.9586
13 5AD 0.9584
14 PRH 0.9583
15 FM2 0.9575
16 HPR 0.9552
17 5ID 0.9529
18 MDR 0.9528
19 GMP 0.9518
20 NWW 0.9509
21 EKH 0.9496
22 FTU 0.9490
23 3D1 0.9483
24 3BH 0.9470
25 MTH 0.9465
26 5NB 0.9458
27 Y3J 0.9443
28 SNI 0.9443
29 8OX 0.9438
30 CFE 0.9438
31 RPP 0.9431
32 5FD 0.9430
33 CL9 0.9429
34 MZR 0.9416
35 3AD 0.9388
36 GNG 0.9385
37 9DI 0.9380
38 AFX 0.9380
39 MTI 0.9379
40 IMG 0.9369
41 5F1 0.9359
42 2FD 0.9331
43 MTM 0.9317
44 NWQ 0.9307
45 F01 0.9307
46 DCF 0.9300
47 7D7 0.9297
48 PUR 0.9252
49 5I5 0.9250
50 5UD 0.9243
51 THM 0.9208
52 MG7 0.9200
53 DNB 0.9180
54 CTN 0.9165
55 RFZ 0.9143
56 0DN 0.9122
57 38B 0.9105
58 8HG 0.9098
59 URI 0.9095
60 HO4 0.9090
61 NEO 0.9089
62 MCF 0.9089
63 MCY 0.9088
64 5BT 0.9080
65 DUR 0.9076
66 123 0.9076
67 92O 0.9069
68 7CI 0.9069
69 3L1 0.9064
70 CC5 0.9060
71 CTD 0.9056
72 NEC 0.9043
73 4UO 0.9041
74 802 0.9039
75 B86 0.9035
76 I5A 0.9031
77 13A 0.9021
78 SCT 0.9019
79 IXG 0.8998
80 EXX 0.8993
81 5MD 0.8984
82 3DT 0.8980
83 CDY 0.8977
84 URD 0.8967
85 DCZ 0.8952
86 334 0.8951
87 ZJB 0.8945
88 CMP 0.8945
89 7DE 0.8941
90 PIR 0.8939
91 ID2 0.8938
92 SP1 0.8932
93 TIA 0.8930
94 5P7 0.8923
95 2TU 0.8923
96 TIZ 0.8914
97 TO1 0.8909
98 XYP AHR 0.8907
99 H7S 0.8903
100 5AE 0.8903
101 H4B 0.8897
102 8DA 0.8891
103 3RP 0.8890
104 RP1 0.8888
105 WV7 0.8885
106 QQY 0.8884
107 1KX 0.8882
108 THU 0.8881
109 RBV 0.8878
110 XYP XYP 0.8872
111 P2L 0.8870
112 GLC IFM 0.8863
113 ACK 0.8856
114 PE2 0.8853
115 MAN IFM 0.8852
116 RVD 0.8850
117 KF5 0.8846
118 GEO 0.8845
119 NE1 0.8834
120 JA3 0.8832
121 Z8B 0.8831
122 H2B 0.8824
123 QQX 0.8822
124 DGO MAN 0.8820
125 XYP XDN 0.8819
126 NNR 0.8816
127 XIF XYP 0.8812
128 GA2 0.8811
129 XTS 0.8811
130 C2M 0.8809
131 15Q 0.8805
132 7D1 MAN 0.8804
133 SGV 0.8798
134 XIL 0.8796
135 XDN XYP 0.8795
136 MGI 0.8794
137 XYP XYS 0.8792
138 ZEB 0.8788
139 2QU 0.8787
140 NEU 0.8787
141 C4F 0.8783
142 X29 0.8783
143 1KN 0.8782
144 GLC 7LQ 0.8779
145 NQ7 0.8775
146 XDL XYP 0.8774
147 4K2 0.8770
148 YE6 0.8763
149 XYP XIF 0.8762
150 EAT 0.8760
151 1SF 0.8757
152 HBI 0.8755
153 0OK 0.8754
154 JSX 0.8751
155 4AB 0.8750
156 SX3 0.8750
157 7GY 0.8749
158 S1D 0.8748
159 DGO Z61 0.8745
160 XYP XIM 0.8744
161 MAN G63 0.8744
162 51Y 0.8740
163 ACE TRP 0.8739
164 ZSP 0.8739
165 TVZ 0.8736
166 MPU 0.8732
167 MAN MNM 0.8731
168 6J3 0.8728
169 XYS XYS 0.8726
170 1EQ 0.8725
171 WCU 0.8725
172 A4V 0.8724
173 T1N 0.8723
174 LZJ 0.8722
175 OUA 0.8722
176 XYS XYP 0.8717
177 AWE 0.8716
178 SGP 0.8708
179 2L2 0.8702
180 AP6 0.8700
181 GLC DMJ 0.8696
182 0GA 0.8695
183 KP2 0.8693
184 51P 0.8691
185 DBS 0.8686
186 GDQ GLC 0.8684
187 NXB 0.8684
188 9UL 0.8680
189 0J4 0.8677
190 DKX 0.8674
191 2L1 0.8673
192 RVC 0.8672
193 47X 0.8671
194 LVY 0.8671
195 BVD 0.8667
196 Z21 0.8664
197 VCE 0.8658
198 CJB 0.8657
199 DS8 0.8657
200 GEN 0.8655
201 AUT 0.8653
202 JMQ 0.8653
203 BGC GLC 0.8652
204 IMP 0.8651
205 DTE 0.8647
206 KW7 0.8645
207 VBC 0.8643
208 0OO 0.8641
209 3QI 0.8640
210 LOX XYP 0.8639
211 IM5 0.8637
212 5YA 0.8637
213 BIO 0.8636
214 A4Q 0.8634
215 TCL 0.8634
216 DKZ 0.8633
217 1FL 0.8632
218 BHS 0.8630
219 GFE 0.8630
220 VUP 0.8630
221 JOB 0.8628
222 124 0.8624
223 C1Y 0.8623
224 CTE 0.8612
225 AX8 0.8612
226 NPS 0.8608
227 DIH 0.8607
228 C0Y 0.8607
229 7AP 0.8602
230 RVB 0.8601
231 D64 0.8590
232 IMK 0.8587
233 TH1 0.8585
234 3WO 0.8585
235 3WN 0.8585
236 N5O 0.8581
237 TRP 0.8581
238 A4B 0.8575
239 907 0.8573
240 Q2S 0.8569
241 AGI 0.8568
242 MXA 0.8566
243 A4N 0.8565
244 B2L 0.8561
245 3AM 0.8558
246 MMA XYP 0.8557
247 U4J 0.8552
248 EF2 0.8551
249 JPB 0.8548
250 BGC BMA 0.8543
251 B5A 0.8538
252 4NR 0.8537
253 ZIQ 0.8537
254 CX5 0.8535
255 MEX 0.8534
256 X2M 0.8531
257 ANU 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ABS; Ligand: ACP; 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: 2abs.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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