Receptor
PDB id Resolution Class Description Source Keywords
2A0W 2.28 Å EC: 2.4.2.1 STRUCTURE OF HUMAN PURINE NUCLEOSIDE PHOSPHORYLASE H257G MUT HOMO SAPIENS PURINE NUCLEOSIDE PHOSPHORYLASE TRANSITION STATE INHIBITORTRANSFERASE
Ref.: NEIGHBORING GROUP PARTICIPATION IN THE TRANSITION S HUMAN PURINE NUCLEOSIDE PHOSPHORYLASE. BIOCHEMISTRY V. 46 5038 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DIH A:300;
Valid;
none;
Ki = 270 pM
265.288 C12 H17 N4 O3 c1c(c...
SO4 A:401;
A:402;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2A0W 2.28 Å EC: 2.4.2.1 STRUCTURE OF HUMAN PURINE NUCLEOSIDE PHOSPHORYLASE H257G MUT HOMO SAPIENS PURINE NUCLEOSIDE PHOSPHORYLASE TRANSITION STATE INHIBITORTRANSFERASE
Ref.: NEIGHBORING GROUP PARTICIPATION IN THE TRANSITION S HUMAN PURINE NUCLEOSIDE PHOSPHORYLASE. BIOCHEMISTRY V. 46 5038 2007
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2ON6 Ki = 172 nM IMH C11 H14 N4 O4 c1c(c2c([n....
2 2A0Y Ki = 900 pM DIH C12 H17 N4 O3 c1c(c2c([n....
3 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
4 2A0X Ki = 950 pM DIH C12 H17 N4 O3 c1c(c2c([n....
5 3GB9 - A2F C5 H4 F N5 c1[nH]c2c(....
6 1RT9 - IMH C11 H14 N4 O4 c1c(c2c([n....
7 5UGF - IM5 C12 H17 N5 O3 c1c(c2c([n....
8 3BGS Ki = 380 pM DIH C12 H17 N4 O3 c1c(c2c([n....
9 1RSZ - DIH C12 H17 N4 O3 c1c(c2c([n....
10 2A0W Ki = 270 pM DIH C12 H17 N4 O3 c1c(c2c([n....
70% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2ON6 Ki = 172 nM IMH C11 H14 N4 O4 c1c(c2c([n....
2 2A0Y Ki = 900 pM DIH C12 H17 N4 O3 c1c(c2c([n....
3 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
4 2A0X Ki = 950 pM DIH C12 H17 N4 O3 c1c(c2c([n....
5 3GB9 - A2F C5 H4 F N5 c1[nH]c2c(....
6 1RT9 - IMH C11 H14 N4 O4 c1c(c2c([n....
7 5UGF - IM5 C12 H17 N5 O3 c1c(c2c([n....
8 3BGS Ki = 380 pM DIH C12 H17 N4 O3 c1c(c2c([n....
9 1RSZ - DIH C12 H17 N4 O3 c1c(c2c([n....
10 2A0W Ki = 270 pM DIH C12 H17 N4 O3 c1c(c2c([n....
11 1B8O Ki = 23 pM IMH C11 H14 N4 O4 c1c(c2c([n....
12 1A9T - R1P C5 H11 O8 P C([C@@H]1[....
13 1VFN Ki = 2.5 uM HPA C5 H4 N4 O c1[nH]c2c(....
14 2QPL ic50 = 18.9 uM BTY C6 H7 N5 O Cc1cc2n(n1....
15 2AI1 ic50 = 300 nM P1G C12 H16 N5 O8 P c1nc2c(n1[....
16 1B8N Ki = 30 pM IMG C11 H15 N5 O4 c1c(c2c([n....
17 1A9S - NOS C10 H12 N4 O5 c1nc2c(n1[....
18 2AI3 ic50 = 5000 nM P2G C11 H14 N5 O8 P c1nc2c(n1[....
19 1LVU Kd = 4.8 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
20 1A9P - 9DI C11 H13 N3 O5 c1c(c2c([n....
21 2AI2 ic50 = 30 nM P1D C13 H16 N3 O8 P c1c(c2c([n....
22 1V48 Ki = 16 nM HA1 C10 H14 F2 N5 O4 P c1nc2c(n1C....
23 1A9Q - HPA C5 H4 N4 O c1[nH]c2c(....
24 3FUC Kd = 190 pM 9D9 C11 H15 F2 N4 O4 P c1c(c2c([n....
25 1A9R - HPA C5 H4 N4 O c1[nH]c2c(....
26 1LV8 Kd = 3.5 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
27 1FXU - GU7 C10 H16 N6 O3 c1nc2c(n1C....
28 4EAR - IM5 C12 H17 N5 O3 c1c(c2c([n....
29 5ETJ Kd = 66 pM IM5 C12 H17 N5 O3 c1c(c2c([n....
30 4EB8 - IM5 C12 H17 N5 O3 c1c(c2c([n....
50% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ON6 Ki = 172 nM IMH C11 H14 N4 O4 c1c(c2c([n....
2 2A0Y Ki = 900 pM DIH C12 H17 N4 O3 c1c(c2c([n....
3 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
4 2A0X Ki = 950 pM DIH C12 H17 N4 O3 c1c(c2c([n....
5 3GB9 - A2F C5 H4 F N5 c1[nH]c2c(....
6 1RT9 - IMH C11 H14 N4 O4 c1c(c2c([n....
7 5UGF - IM5 C12 H17 N5 O3 c1c(c2c([n....
8 3BGS Ki = 380 pM DIH C12 H17 N4 O3 c1c(c2c([n....
9 1RSZ - DIH C12 H17 N4 O3 c1c(c2c([n....
10 2A0W Ki = 270 pM DIH C12 H17 N4 O3 c1c(c2c([n....
11 1B8O Ki = 23 pM IMH C11 H14 N4 O4 c1c(c2c([n....
12 1A9T - R1P C5 H11 O8 P C([C@@H]1[....
13 1VFN Ki = 2.5 uM HPA C5 H4 N4 O c1[nH]c2c(....
14 2QPL ic50 = 18.9 uM BTY C6 H7 N5 O Cc1cc2n(n1....
15 2AI1 ic50 = 300 nM P1G C12 H16 N5 O8 P c1nc2c(n1[....
16 1B8N Ki = 30 pM IMG C11 H15 N5 O4 c1c(c2c([n....
17 1A9S - NOS C10 H12 N4 O5 c1nc2c(n1[....
18 2AI3 ic50 = 5000 nM P2G C11 H14 N5 O8 P c1nc2c(n1[....
19 1LVU Kd = 4.8 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
20 1A9P - 9DI C11 H13 N3 O5 c1c(c2c([n....
21 2AI2 ic50 = 30 nM P1D C13 H16 N3 O8 P c1c(c2c([n....
22 1V48 Ki = 16 nM HA1 C10 H14 F2 N5 O4 P c1nc2c(n1C....
23 1A9Q - HPA C5 H4 N4 O c1[nH]c2c(....
24 3FUC Kd = 190 pM 9D9 C11 H15 F2 N4 O4 P c1c(c2c([n....
25 1A9R - HPA C5 H4 N4 O c1[nH]c2c(....
26 1LV8 Kd = 3.5 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
27 1FXU - GU7 C10 H16 N6 O3 c1nc2c(n1C....
28 5IFK - HPA C5 H4 N4 O c1[nH]c2c(....
29 5TBT - CTN C9 H13 N3 O5 C1=CN(C(=O....
30 5TBU - HPA C5 H4 N4 O c1[nH]c2c(....
31 5TBS - ADE C5 H5 N5 c1[nH]c2c(....
32 4EAR - IM5 C12 H17 N5 O3 c1c(c2c([n....
33 5ETJ Kd = 66 pM IM5 C12 H17 N5 O3 c1c(c2c([n....
34 4EB8 - IM5 C12 H17 N5 O3 c1c(c2c([n....
35 2P4S Ki = 0.31 nM DIH C12 H17 N4 O3 c1c(c2c([n....
36 3FB1 - R1P C5 H11 O8 P C([C@@H]1[....
37 3E9R - ADE C5 H5 N5 c1[nH]c2c(....
38 3E0Q - JFD C4 H4 Br N3 O2 C1(=C(NC(=....
39 3FNQ - HPA C5 H4 N4 O c1[nH]c2c(....
40 3FAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
41 3IEX - GMP C10 H13 N5 O5 c1nc2c(n1[....
42 3DJF ic50 = 0.8 uM BC3 C12 H11 N5 O c1cc(cnc1)....
43 3F8W - ADN C10 H13 N5 O4 c1nc(c2c(n....
44 1VMK - GUN C5 H5 N5 O c1[nH]c2c(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DIH; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DIH 1 1
2 JMQ 0.506494 0.953846
3 SSI 0.402439 0.72
Similar Ligands (3D)
Ligand no: 1; Ligand: DIH; Similar ligands found: 203
No: Ligand Similarity coefficient
1 IM5 0.9817
2 C1Y 0.9469
3 B5A 0.9379
4 MDR 0.9341
5 C4F 0.9302
6 EMU 0.9264
7 IMH 0.9244
8 NOS 0.9223
9 AX8 0.9191
10 TDI 0.9190
11 TBN 0.9184
12 BC3 0.9166
13 LI4 0.9164
14 MQS 0.9145
15 5P7 0.9137
16 9DI 0.9133
17 ADN 0.9125
18 GA2 0.9112
19 ZEA 0.9108
20 7XX 0.9105
21 1Q4 0.9102
22 C4E 0.9101
23 4WF 0.9099
24 PE2 0.9095
25 EX7 0.9094
26 GU7 0.9091
27 EXG 0.9083
28 12R 0.9080
29 L12 0.9067
30 5F1 0.9059
31 QEI 0.9055
32 FMB 0.9043
33 NXB 0.9038
34 5BX 0.9029
35 MTA 0.9025
36 FMC 0.9021
37 CWP 0.9002
38 MTH 0.9001
39 EXP 0.8983
40 JXQ 0.8976
41 XYA 0.8972
42 3D1 0.8970
43 5R9 0.8970
44 94M 0.8968
45 BZM 0.8966
46 NQ7 0.8966
47 LJ1 0.8965
48 BIE 0.8962
49 KUP 0.8954
50 2L2 0.8952
51 QUG 0.8944
52 IW4 0.8942
53 6IP 0.8941
54 AX5 0.8936
55 WA2 0.8929
56 MTM 0.8919
57 JYN 0.8917
58 3G3 0.8903
59 4F0 0.8903
60 HA6 0.8899
61 HPZ 0.8897
62 OS2 0.8896
63 QTS 0.8894
64 DX6 0.8892
65 KWK 0.8888
66 QS4 0.8884
67 RAB 0.8881
68 DE7 0.8879
69 96Z 0.8879
70 PMM 0.8878
71 MBY 0.8878
72 A4V 0.8878
73 HPK 0.8872
74 DBM 0.8871
75 5ER 0.8871
76 50Q 0.8868
77 1OX 0.8868
78 5AD 0.8858
79 STV 0.8856
80 X2M 0.8851
81 TYP 0.8851
82 Q9P 0.8849
83 NEU 0.8842
84 P2L 0.8839
85 NAL 0.8829
86 TRP 0.8825
87 LI7 0.8817
88 8KW 0.8814
89 IEE 0.8812
90 QDR 0.8807
91 AGV 0.8805
92 RNK 0.8804
93 5WN 0.8804
94 JCQ 0.8802
95 FM1 0.8802
96 35K 0.8802
97 3IL 0.8799
98 7WD 0.8798
99 5EZ 0.8796
100 22T 0.8794
101 8OX 0.8793
102 2L1 0.8791
103 FM2 0.8790
104 CUQ 0.8786
105 F91 0.8786
106 IMG 0.8784
107 GMP 0.8784
108 5HG 0.8784
109 WG8 0.8780
110 GNG 0.8779
111 RE4 0.8775
112 0QV 0.8772
113 JF5 0.8768
114 ON1 0.8767
115 2FD 0.8765
116 ZEZ 0.8765
117 00G 0.8761
118 ASE 0.8752
119 SNI 0.8751
120 IAV 0.8750
121 HH2 0.8749
122 KHP 0.8748
123 CX5 0.8746
124 4YE 0.8745
125 GXG 0.8745
126 SCE 0.8739
127 5FD 0.8735
128 H35 0.8730
129 3L1 0.8730
130 AX4 0.8726
131 HLP 0.8726
132 6U5 0.8721
133 VJJ 0.8720
134 V15 0.8719
135 NW1 0.8719
136 3AK 0.8718
137 FNA 0.8717
138 KTM 0.8716
139 2N0 0.8716
140 MHD GAL 0.8716
141 RCM 0.8715
142 6MD 0.8713
143 MQR 0.8710
144 8DA 0.8706
145 CL9 0.8704
146 0OP 0.8703
147 PZX 0.8700
148 EYY 0.8699
149 MTI 0.8696
150 TAL 0.8693
151 JA3 0.8693
152 CUH 0.8692
153 NIY 0.8690
154 69K 0.8690
155 78U 0.8686
156 GHQ 0.8679
157 IGP 0.8678
158 NOC 0.8670
159 E9S 0.8670
160 11X 0.8667
161 TR7 0.8665
162 THM 0.8660
163 DTR 0.8659
164 C5Q 0.8656
165 DGO Z61 0.8653
166 ARJ 0.8649
167 0OM 0.8648
168 AEY 0.8647
169 TQ3 0.8638
170 2FA 0.8638
171 6C9 0.8635
172 FT6 0.8634
173 FPL 0.8631
174 ITW 0.8629
175 4YF 0.8628
176 A 0.8627
177 6C5 0.8627
178 AC2 0.8626
179 UX0 0.8624
180 FTU 0.8620
181 6QT 0.8618
182 0DN 0.8615
183 AZY 0.8612
184 531 0.8610
185 MTP 0.8607
186 147 0.8605
187 CMG 0.8605
188 5N5 0.8590
189 6XC 0.8586
190 1YO 0.8580
191 CUT 0.8569
192 8MF 0.8564
193 C0Y 0.8563
194 A4D 0.8557
195 NWL 0.8555
196 5RU 0.8555
197 8Y7 0.8553
198 B4L 0.8551
199 QUB 0.8550
200 M1D 0.8547
201 5ID 0.8525
202 5CD 0.8520
203 S7D 0.8505
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2A0W; Ligand: DIH; 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: 2a0w.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2A0W; Ligand: DIH; 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: 2a0w.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2A0W; Ligand: DIH; 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: 2a0w.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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