Receptor
PDB id Resolution Class Description Source Keywords
2A9Y 1.35 Å EC: 2.7.1.20 CRYSTAL STRUCTURE OF T. GONDII ADENOSINE KINASE COMPLEXED WI DIMETHYLADENOSINE TOXOPLASMA GONDII RIBOKINASE FOLD; ALPHA/BETA SIGNALING PROTEIN TRANSFERASE
Ref.: SUBSTRATE ANALOGS INDUCE AN INTERMEDIATE CONFORMATI 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
26A A:1001;
A:1002;
 Valid;
Valid;
 none;
none;
 submit data
295.294 C12 H17 N5 O4 CN(C)...
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-]
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 (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2A9Z - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 2A9Y - 26A C12 H17 N5 O4 CN(C)c1c2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 26A; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 26A 1 1
2 RAB 0.606557 0.893939
3 XYA 0.606557 0.893939
4 ADN 0.606557 0.893939
5 MTP 0.578125 0.869565
6 6MD 0.569231 0.938462
7 EP4 0.552239 0.897059
8 GLU GMC 0.52381 0.876712
9 1DA 0.522388 0.893939
10 ERJ 0.506849 0.878788
11 MTA 0.492958 0.867647
12 5N5 0.492537 0.865672
13 A4D 0.485294 0.865672
14 5CD 0.485294 0.823529
15 M2T 0.478873 0.871429
16 2FA 0.478261 0.830986
17 MAO 0.474359 0.75
18 6CR 0.464789 0.819444
19 3DH 0.459459 0.84058
20 DTA 0.458333 0.777778
21 ERS 0.45679 0.84507
22 45A 0.448718 0.786667
23 ABM 0.448718 0.786667
24 A 0.447368 0.76
25 AMP 0.447368 0.76
26 ARU 0.43956 0.7625
27 M33 0.439024 0.8
28 MHZ 0.439024 0.75
29 ERP 0.433735 0.865672
30 ADP 0.432099 0.763158
31 A2D 0.43038 0.763158
32 IMO 0.43038 0.746667
33 ZAS 0.428571 0.756757
34 LMS 0.428571 0.670588
35 AN2 0.426829 0.753247
36 6MZ 0.425 0.797297
37 S4M 0.425 0.759494
38 SA8 0.423529 0.786667
39 SRA 0.423077 0.721519
40 AMP MG 0.423077 0.77027
41 6RE 0.423077 0.75
42 ADX 0.421687 0.690476
43 BA3 0.419753 0.763158
44 AOC 0.417722 0.84058
45 DSH 0.417722 0.783784
46 ATP 0.416667 0.763158
47 HEJ 0.416667 0.763158
48 IVH 0.414634 0.779221
49 5AS 0.414634 0.670455
50 B4P 0.414634 0.763158
51 AP5 0.414634 0.763158
52 J7C 0.4125 0.76
53 A3N 0.4125 0.855072
54 MZR 0.411765 0.768116
55 AQP 0.411765 0.763158
56 PRX 0.411765 0.74359
57 5FA 0.411765 0.763158
58 5AD 0.411765 0.787879
59 AD3 0.410959 0.893939
60 AT4 0.409639 0.734177
61 5AL 0.409091 0.753247
62 K3H 0.408163 0.861111
63 GJV 0.407407 0.74026
64 AD9 0.406977 0.74359
65 AGS 0.406977 0.725
66 CA0 0.404762 0.74359
67 ITT 0.404762 0.76
68 EKK 0.402778 0.828571
69 AP2 0.402439 0.734177
70 A12 0.402439 0.734177
71 8QN 0.402174 0.753247
72 5X8 0.4 0.802817
73 ACP 0.4 0.74359
74 50T 0.4 0.753247
75 KG4 0.4 0.74359
76 8LH 0.4 0.75641
Similar Ligands (3D)
Ligand no: 1; Ligand: 26A; Similar ligands found: 202
No: Ligand Similarity coefficient
1 FM1 0.9728
2 TBN 0.9551
3 NOS 0.9547
4 FMB 0.9482
5 FMC 0.9471
6 9DI 0.9453
7 DBM 0.9425
8 GMP 0.9423
9 ZJB 0.9419
10 FM2 0.9411
11 FTU 0.9404
12 5FD 0.9394
13 5ID 0.9392
14 CFE 0.9388
15 EKH 0.9386
16 NWW 0.9331
17 RPP 0.9318
18 3D1 0.9316
19 3BH 0.9316
20 SNI 0.9310
21 MDR 0.9305
22 CL9 0.9280
23 PRH 0.9271
24 TAL 0.9266
25 HPR 0.9265
26 ARJ 0.9253
27 5F1 0.9237
28 Y3J 0.9230
29 GNG 0.9226
30 8OX 0.9215
31 5NB 0.9210
32 5P7 0.9189
33 MTH 0.9175
34 3AD 0.9168
35 UA2 0.9168
36 NWQ 0.9151
37 NOC 0.9150
38 7D7 0.9150
39 4UO 0.9149
40 IMH 0.9136
41 MG7 0.9133
42 MTM 0.9126
43 B2L 0.9108
44 5I5 0.9107
45 EUN 0.9084
46 DCF 0.9080
47 13A 0.9072
48 HO4 0.9061
49 F01 0.9058
50 123 0.9045
51 EXX 0.9039
52 NEO 0.9014
53 UX0 0.9012
54 92O 0.9001
55 MCF 0.8996
56 CC5 0.8995
57 RFZ 0.8995
58 IMG 0.8983
59 THM 0.8981
60 EZB 0.8975
61 5UD 0.8973
62 B2X 0.8951
63 AFX 0.8935
64 TO1 0.8933
65 6QT 0.8929
66 PUR 0.8928
67 IXG 0.8927
68 7CI 0.8914
69 47X 0.8910
70 7DE 0.8908
71 CTN 0.8903
72 BNY 0.8887
73 3L1 0.8878
74 0DN 0.8878
75 8HG 0.8871
76 SGV 0.8868
77 MCY 0.8858
78 SCT 0.8854
79 802 0.8850
80 MGI 0.8842
81 3WO 0.8841
82 3WN 0.8841
83 M77 0.8841
84 H4B 0.8840
85 1KX 0.8837
86 CDY 0.8828
87 0OK 0.8826
88 ACK 0.8822
89 NEC 0.8812
90 QQY 0.8804
91 OA4 0.8803
92 QQX 0.8800
93 ZSP 0.8799
94 E6Q 0.8796
95 334 0.8778
96 HBI 0.8776
97 NQ7 0.8768
98 MPU 0.8767
99 120 0.8766
100 Z8B 0.8765
101 TVZ 0.8763
102 Q2S 0.8762
103 CR4 0.8761
104 BMZ 0.8761
105 5XK 0.8761
106 0HY 0.8761
107 H2B 0.8753
108 1KN 0.8750
109 PE2 0.8749
110 EAT 0.8747
111 MAN IFM 0.8743
112 GA2 0.8741
113 OUA 0.8741
114 GAL FUC 0.8741
115 Z15 0.8739
116 Z57 0.8739
117 GEN 0.8732
118 SX3 0.8727
119 XYP XYP 0.8724
120 ID2 0.8722
121 R18 0.8721
122 7AP 0.8720
123 4YE 0.8718
124 DGO Z61 0.8716
125 MAN MNM 0.8716
126 FNT 0.8716
127 WV7 0.8715
128 BIO 0.8708
129 AP6 0.8696
130 NYJ 0.8696
131 AVX 0.8695
132 QS4 0.8694
133 XYS XYS 0.8689
134 XYP XDN 0.8687
135 C4F 0.8687
136 XIF XYP 0.8686
137 NEU 0.8681
138 MHD GAL 0.8679
139 1EQ 0.8675
140 D64 0.8675
141 2L2 0.8673
142 3UG 0.8672
143 7D1 MAN 0.8670
144 WCU 0.8670
145 5MD 0.8667
146 BGC GLC 0.8666
147 JOB 0.8661
148 3QI 0.8660
149 XYP XYS 0.8660
150 AUE 0.8660
151 15Q 0.8656
152 TH1 0.8656
153 XYS XYP 0.8655
154 IMK 0.8654
155 4AB 0.8654
156 DGO MAN 0.8651
157 SGP 0.8650
158 NE1 0.8649
159 LVY 0.8648
160 CTE 0.8648
161 5YA 0.8645
162 C2M 0.8640
163 6BK 0.8638
164 GLC IFM 0.8633
165 GEO 0.8632
166 1Q4 0.8632
167 LZJ 0.8631
168 L3L 0.8630
169 124 0.8629
170 6DQ 0.8628
171 XYP XIF 0.8624
172 EF2 0.8623
173 GLA BEZ 0.8619
174 2QU 0.8617
175 4YF 0.8617
176 F40 0.8616
177 XIL 0.8616
178 DBS 0.8607
179 MXA 0.8605
180 FCW 0.8603
181 Y70 0.8602
182 NPX 0.8600
183 AUG 0.8599
184 5AE 0.8599
185 A45 0.8598
186 BK1 0.8589
187 XDN XYP 0.8585
188 NXB 0.8584
189 GLC 7LQ 0.8583
190 XTS 0.8582
191 HMX 0.8575
192 4L2 0.8572
193 6WL 0.8570
194 DTE 0.8568
195 NPS 0.8567
196 205 0.8562
197 RR7 GLC 0.8561
198 2L1 0.8554
199 JRE 0.8542
200 4GU 0.8541
201 3F4 0.8538
202 TIA 0.8531
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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