Receptor
PDB id Resolution Class Description Source Keywords
5UGF 2.2 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF HUMAN PURINE NUCLEOSIDE PHOSPHORYLASE ( MUTANT COMPLEXED WITH DADME-IMMG AND PHOSPHATE HOMO SAPIENS PHOSPHORYLASE INHIBITOR TRANSITION STATE ANALOGUE PURINE PATHWAY TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: CATALYTIC-SITE DESIGN FOR INVERSE HEAVY-ENZYME ISOT EFFECTS IN HUMAN PURINE NUCLEOSIDE PHOSPHORYLASE. PROC. NATL. ACAD. SCI. V. 114 6456 2017 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:307;
C:302;
E:301;
B:302;
C:301;
E:303;
D:305;
D:306;
A:306;
B:303;
E:305;
E:302;
A:304;
F:301;
D:301;
A:302;
A:303;
E:304;
D:303;
B:301;
C:304;
C:303;
B:305;
B:304;
A:305;
D:302;
A:301;
F:302;
D:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
IM5 A:308;
C:305;
B:306;
D:307;
F:303;
E:306;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
279.295 C12 H17 N5 O3 c1c(c...
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: IM5; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 IM5 1 1
2 9D9 0.425 0.6375
3 BC3 0.4125 0.657143
Similar Ligands (3D)
Ligand no: 1; Ligand: IM5; Similar ligands found: 151
No: Ligand Similarity coefficient
1 DIH 0.9817
2 PE2 0.9386
3 C1Y 0.9343
4 CWE 0.9310
5 B5A 0.9231
6 94M 0.9228
7 C4F 0.9183
8 MDR 0.9157
9 IMH 0.9140
10 GA2 0.9134
11 5P7 0.9120
12 IMG 0.9114
13 TDI 0.9108
14 GMP 0.9094
15 AX8 0.9088
16 EX7 0.9074
17 NXB 0.9067
18 12R 0.9064
19 9DI 0.9051
20 TBN 0.9050
21 NOS 0.9043
22 LI4 0.9036
23 2FD 0.9025
24 KUP 0.9016
25 ASE 0.9010
26 ADN 0.9009
27 AX5 0.8989
28 EXG 0.8977
29 8HG 0.8966
30 FMC 0.8950
31 WA2 0.8950
32 X2M 0.8940
33 LJ2 0.8939
34 6IP 0.8937
35 ZEA 0.8936
36 MTA 0.8928
37 DE7 0.8926
38 EXP 0.8925
39 4WF 0.8924
40 2FA 0.8922
41 4Y2 0.8922
42 CDY 0.8914
43 GU7 0.8913
44 L12 0.8905
45 MTH 0.8902
46 IW4 0.8902
47 GNG 0.8901
48 XYA 0.8897
49 A4V 0.8890
50 5ER 0.8888
51 4UO 0.8884
52 MTM 0.8882
53 QDR 0.8874
54 LJ1 0.8870
55 V15 0.8869
56 3TI 0.8868
57 39Z 0.8858
58 RE4 0.8858
59 FVY 0.8858
60 ON1 0.8856
61 1Q4 0.8839
62 100 0.8837
63 4YF 0.8836
64 FM1 0.8835
65 HH2 0.8831
66 5F1 0.8829
67 CL9 0.8825
68 FMB 0.8822
69 3D1 0.8818
70 AC2 0.8816
71 PMM 0.8815
72 QUG 0.8811
73 RAB 0.8811
74 QS4 0.8803
75 4VT 0.8800
76 DBM 0.8800
77 5BX 0.8798
78 GWD 0.8795
79 FM2 0.8792
80 JYN 0.8791
81 ML1 0.8790
82 4F0 0.8786
83 0OP 0.8780
84 DX6 0.8775
85 1UA 0.8773
86 2L2 0.8770
87 NQ7 0.8767
88 B1T 0.8766
89 HWH 0.8765
90 TYP 0.8752
91 CDX 0.8752
92 B4L 0.8747
93 8MF 0.8746
94 QTS 0.8746
95 43O 0.8744
96 JXQ 0.8744
97 M1D 0.8738
98 NW1 0.8734
99 2N0 0.8725
100 0RU 0.8716
101 6XC 0.8709
102 0XR 0.8708
103 ZIP 0.8707
104 1OX 0.8706
105 96Z 0.8703
106 JWW 0.8703
107 RNK 0.8690
108 6U5 0.8689
109 5AD 0.8685
110 3AK 0.8679
111 DYZ 0.8677
112 IEE 0.8677
113 50Q 0.8666
114 NWD 0.8665
115 AIQ 0.8665
116 WG8 0.8660
117 ZEZ 0.8656
118 M77 0.8656
119 7WD 0.8655
120 JMQ 0.8654
121 OS2 0.8653
122 9PP 0.8648
123 SNI 0.8648
124 STV 0.8646
125 CWP 0.8641
126 R4E 0.8641
127 MTP 0.8637
128 8DA 0.8636
129 TAL 0.8630
130 Q5M 0.8629
131 RCM 0.8626
132 IAV 0.8623
133 5HG 0.8622
134 8KW 0.8609
135 6QT 0.8607
136 TQ3 0.8605
137 AEY 0.8600
138 DGO Z61 0.8598
139 5WN 0.8594
140 NWL 0.8591
141 TRP 0.8581
142 8Y7 0.8569
143 THM 0.8567
144 GLY NIY 0.8562
145 T34 0.8557
146 H4B 0.8556
147 P2L 0.8555
148 QNI 0.8544
149 JCQ 0.8541
150 3IL 0.8529
151 4P8 0.8516
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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