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Receptor
PDB id Resolution Class Description Source Keywords
1A9T 2 Å EC: 2.4.2.1 BOVINE PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEXED WITH 9-DEAZ AND PHOSPHATE BOS TAURUS TRANSFERASE GLYCOSYLTRANSFERASE PENTOSYLTRANSFERASE PURINNUCLEOSIDE PHOSPHORYLASE
Ref.: CALF SPLEEN PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEX SUBSTRATES AND SUBSTRATE ANALOGUES. BIOCHEMISTRY V. 37 7135 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HPA A:290;
Valid;
none;
submit data
136.111 C5 H4 N4 O c1[nH...
R1P A:291;
Valid;
none;
submit data
230.11 C5 H11 O8 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1B8O 1.5 Å EC: 2.4.2.1 PURINE NUCLEOSIDE PHOSPHORYLASE BOS TAURUS PENTOSYLTRANSFERASE PURINE NUCLEOSIDE PHOSPHORYLASE TRANSF
Ref.: TRANSITION STATE STRUCTURE OF PURINE NUCLEOSIDE PHOSPHORYLASE AND PRINCIPLES OF ATOMIC MOTION IN EN CATALYSIS. BIOCHEMISTRY V. 40 853 2001
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1B8O Ki = 23 pM IMH C11 H14 N4 O4 c1c(c2c([n....
2 1A9T - R1P C5 H11 O8 P C([C@@H]1[....
3 1VFN Ki = 2.5 uM HPA C5 H4 N4 O c1[nH]c2c(....
4 2QPL ic50 = 18.9 uM BTY C6 H7 N5 O Cc1cc2n(n1....
5 2AI1 ic50 = 300 nM P1G C12 H16 N5 O8 P c1nc2c(n1[....
6 1B8N Ki = 30 pM IMG C11 H15 N5 O4 c1c(c2c([n....
7 1A9S - NOS C10 H12 N4 O5 c1nc2c(n1[....
8 2AI3 ic50 = 5000 nM P2G C11 H14 N5 O8 P c1nc2c(n1[....
9 1LVU Kd = 4.8 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
10 1A9P - 9DI C11 H13 N3 O5 c1c(c2c([n....
11 2AI2 ic50 = 30 nM P1D C13 H16 N3 O8 P c1c(c2c([n....
12 1V48 Ki = 16 nM HA1 C10 H14 F2 N5 O4 P c1nc2c(n1C....
13 1A9Q - HPA C5 H4 N4 O c1[nH]c2c(....
14 3FUC Kd = 190 pM 9D9 9DG n/a n/a
15 1A9R - HPA C5 H4 N4 O c1[nH]c2c(....
16 1LV8 Kd = 3.5 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
17 1FXU - GU7 C10 H16 N6 O3 c1nc2c(n1C....
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 9DG n/a n/a
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 9DG n/a n/a
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 Kd = 0.42 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
Ligand no: 1; Ligand: HPA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HPA 1 1
Ligand no: 2; Ligand: R1P; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 R1P 1 1
2 M1P 0.852941 0.904762
3 XGP 0.852941 0.904762
4 G1P 0.852941 0.904762
5 GL1 0.852941 0.904762
6 RI2 0.609756 0.926829
7 GFP 0.571429 0.826087
8 GP1 0.571429 0.76
9 NG1 0.48 0.690909
10 GN1 0.48 0.690909
11 ALX 0.465116 0.904762
12 BNX 0.465116 0.904762
13 TRE 0.45 0.622222
14 T6P 0.44 0.844444
15 AMG 0.439024 0.6
16 GYP 0.439024 0.6
17 MBG 0.439024 0.6
18 MMA 0.439024 0.6
19 G16 0.4375 0.840909
20 YO5 0.418605 0.8
21 GPM 0.418605 0.8
22 MVP 0.418182 0.808511
23 PRP 0.411765 0.951219
24 PPC 0.411765 0.886364
25 GMB 0.403846 0.840909
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1B8O; Ligand: IMH; Similar sites found with APoc: 128
This union binding pocket(no: 1) in the query (biounit: 1b8o.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL GLC None
2 2BOS GLA GAL GLC NBU None
3 1TE2 PGA None
4 3ACC 5GP 1.10497
5 3LRE ADP 1.40845
6 2BZG SAH 1.72414
7 3E4O SIN 1.76056
8 4TXJ THM 2.11268
9 5W75 SUC 2.11268
10 2Z9I GLY ALA THR VAL 2.11268
11 3VSE SAH 2.11268
12 5YRL GLC GLC 2.11268
13 5YRM BGC GLC 2.11268
14 5JJU AMP 2.11268
15 4UEC MGT 2.17391
16 2C5S AMP 2.17918
17 3EUF BAU 2.46479
18 4QAR ADE 2.48756
19 1MVQ MMA 2.54237
20 4DE3 DN8 2.6616
21 1UKG MMA 2.77778
22 1Q8Q MAN MMA 2.77778
23 2GMP NAG MAN 2.77778
24 2GMM MAN MAN 2.77778
25 1Q8P MAN MMA 2.77778
26 2PHF MAN MAN BMA MAN 2.77778
27 2PHX MAN MAN 2.77778
28 1Q8S MAN MMA 2.77778
29 2PHR MAN MAN 2.77778
30 3FAX BGC GLC GLC 2.8169
31 2WPB ZZI 2.8169
32 1PNF NDG NAG 2.8169
33 5WS9 OXL 2.8169
34 1BGV GLU 2.8169
35 2QHV OC9 2.85714
36 1JE1 GMP 2.9661
37 2G7C GLA GAL NAG 3.13725
38 1LCF OXL 3.16901
39 6DND PLP 3.16901
40 2G50 PYR 3.16901
41 2ZC0 PMP 3.16901
42 4J8O SAH 3.44828
43 3BGD SAH 3.46154
44 5C5T AKG 3.50877
45 3C3D FO1 3.52113
46 4HY1 19X 3.52113
47 6EWR PMP 3.52113
48 3THR C2F 3.87324
49 6AR9 3L4 4.04412
50 5HV0 AKG 4.14747
51 3ROE THM 4.15094
52 2OQ2 A3P 4.21456
53 5TE1 7A2 4.22535
54 1CT9 GLN 4.22535
55 2BQP GLC 4.2735
56 1RJW ETF 4.57746
57 4BMX ADE 4.78088
58 4D1J DGJ 4.92958
59 3ZX4 2M8 5.01931
60 4FFS BIG 5.02092
61 1QO0 BMD 5.10204
62 1MFI FHC 5.26316
63 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 5.28169
64 4ZM4 PLP 5.28169
65 4IMG NGF 5.28169
66 3HQP OXL 5.28169
67 5DNK SAH 5.28169
68 3F4F UMP 5.38922
69 6ACS CIT 5.42636
70 2IVD ACJ 5.6338
71 3FW3 GLC 5.6391
72 3BJE URA 5.98592
73 3P0F BAU 5.98592
74 5G6U TRP 6.13027
75 6AYR BIG 6.30252
76 3KVY URA 6.33803
77 2D2F ADP 6.4
78 1ZOS MTM 6.52174
79 2GUE NAG 6.55738
80 2HYQ MAN MAN 6.55738
81 2GUD BMA 6.55738
82 2GUD MAN 6.55738
83 3NB0 G6P 6.69014
84 3HAV ATP 6.69014
85 3LGS SAH 6.74157
86 3LGS ADE 6.74157
87 4WKC BIG 6.93878
88 2CHT TSA 7.08661
89 1ODJ GMP 7.23404
90 5HX1 UMP 7.24638
91 5WHU SIA GAL GLC 7.38255
92 5IN3 G1P 7.39437
93 2IZ1 ATR 7.74648
94 4AG5 ADP 7.74648
95 3FSY SCA 7.74648
96 5LFV SIA GAL NAG 7.74648
97 2OG2 MLI 7.74648
98 4WKB TDI 7.78689
99 5YSI NCA 7.89474
100 3KO0 TFP 7.92079
101 4YJK URA 7.93651
102 2XFE GAL GAL 8.03571
103 1KAH HIS 8.09859
104 1GPM AMP 8.4507
105 5KZD RCJ 8.80282
106 2V73 SIA 8.90052
107 2PZE ATP 9.17031
108 2J9D AMP 9.2437
109 1PZM 5GP 10.4265
110 1U1F 183 10.5469
111 5H4S RAM 10.5634
112 1UA4 GLC 10.9155
113 1UA4 BGC 10.9155
114 5O0J GLC 10.9155
115 4FK7 P34 11.3537
116 2IDO TMP 11.828
117 3JDW ORN 12.6761
118 2H7C SIA 13.7324
119 2JBH 5GP 14.6667
120 3BL6 FMC 16.087
121 4XJ2 FMN 19.1489
122 1OFS SUC 20.8333
123 3QPB URA 20.922
124 5F7J ADE 31.338
125 2A8Y MTA 34.8148
126 4GLJ RHB 39.0845
127 1K27 MTM 44.523
128 1C3X 8IG 48.1203
Pocket No.: 2; Query (leader) PDB : 1B8O; Ligand: IMH; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 1b8o.bio2) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 1XF1 CIT 2.11268
2 2GNB MAN 2.77778
3 5Z21 OXM 3.16901
4 4NRT 2NG 3.52113
5 1YFS ALA 4.22535
6 4RKC PMP 4.22535
7 4QM9 CYS 5.78035
8 5H41 IFM 5.98592
9 1BC5 ACE ASN TRP GLU THR PHE 11.1524
10 1NKI PPF 14.0741
Pocket No.: 3; Query (leader) PDB : 1B8O; Ligand: IMH; 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: 1b8o.bio2) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1B8O; Ligand: IMH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1b8o.bio2) has 46 residues
No: Leader PDB Ligand Sequence Similarity
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