Receptor
PDB id Resolution Class Description Source Keywords
3FAZ 1.9 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI PURINE NUCLEOSIDE PHOSPHORYLASE IN COMPLEX WITH INOSINE SCHISTOSOMA MANSONI PURINE NUCLEOSIDE PHOSPHORYLASE GLYCOSYLTRANSFERASE TRANSFERASE
Ref.: ADENOSINE BINDING TO LOW-MOLECULAR-WEIGHT PURINE NUCLEOSIDE PHOSPHORYLASE: THE STRUCTURAL BASIS FOR RECOGNITION BASED ON ITS COMPLEX WITH THE ENZYME FROM SCHISTOSOMA MANSONI. ACTA CRYSTALLOGR.,SECT.D V. 66 73 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NOS A:301;
B:301;
C:301;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
268.226 C10 H12 N4 O5 c1nc2...
SO4 A:706;
C:706;
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
3DJF 2.3 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI PURINE NUCLEOSIDE PHOSPHORYLASE IN A COMPLEX WITH BCX-34 SCHISTOSOMA MANSONI PURINE NUCLEOSIDE PHOSPHORYLASE BCX34 INHIBITOR GLYCOSYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL BASIS FOR SELECTIVE INHIBITION OF PURINE NUCLEOSIDE PHOSPHORYLASE FROM SCHISTOSOMA MANSONI: AND STRUCTURAL STUDIES. BIOORG.MED.CHEM. V. 18 1421 2010
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3FB1 - R1P C5 H11 O8 P C([C@@H]1[....
2 3E9R - ADE C5 H5 N5 c1[nH]c2c(....
3 3E0Q - JFD C4 H4 Br N3 O2 C1(=C(NC(=....
4 3FNQ - HPA C5 H4 N4 O c1[nH]c2c(....
5 3FAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
6 3IEX - GMP C10 H13 N5 O5 c1nc2c(n1[....
7 3DJF ic50 = 0.8 uM BC3 C12 H11 N5 O c1cc(cnc1)....
8 3F8W - ADN C10 H13 N5 O4 c1nc(c2c(n....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3FB1 - R1P C5 H11 O8 P C([C@@H]1[....
2 3E9R - ADE C5 H5 N5 c1[nH]c2c(....
3 3E0Q - JFD C4 H4 Br N3 O2 C1(=C(NC(=....
4 3FNQ - HPA C5 H4 N4 O c1[nH]c2c(....
5 3FAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
6 3IEX - GMP C10 H13 N5 O5 c1nc2c(n1[....
7 3DJF ic50 = 0.8 uM BC3 C12 H11 N5 O c1cc(cnc1)....
8 3F8W - ADN C10 H13 N5 O4 c1nc(c2c(n....
50% Homology Family (41)
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 H19 N4 O3 C1[C@@H]([....
3 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
4 2A0X Ki = 950 pM DIH C12 H19 N4 O3 C1[C@@H]([....
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 H19 N4 O3 C1[C@@H]([....
9 1RSZ - DIH C12 H19 N4 O3 C1[C@@H]([....
10 2A0W Ki = 270 pM DIH C12 H19 N4 O3 C1[C@@H]([....
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 4EAR - IM5 C12 H17 N5 O3 c1c(c2c([n....
30 5ETJ Kd = 66 pM IM5 C12 H17 N5 O3 c1c(c2c([n....
31 4EB8 - IM5 C12 H17 N5 O3 c1c(c2c([n....
32 2P4S Kd = 0.42 nM DIH C12 H19 N4 O3 C1[C@@H]([....
33 3FB1 - R1P C5 H11 O8 P C([C@@H]1[....
34 3E9R - ADE C5 H5 N5 c1[nH]c2c(....
35 3E0Q - JFD C4 H4 Br N3 O2 C1(=C(NC(=....
36 3FNQ - HPA C5 H4 N4 O c1[nH]c2c(....
37 3FAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
38 3IEX - GMP C10 H13 N5 O5 c1nc2c(n1[....
39 3DJF ic50 = 0.8 uM BC3 C12 H11 N5 O c1cc(cnc1)....
40 3F8W - ADN C10 H13 N5 O4 c1nc(c2c(n....
41 1VMK - GUN C5 H5 N5 O c1[nH]c2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NOS; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 NOS 1 1
2 IMP 0.724638 0.835616
3 IDP 0.675676 0.849315
4 SNI 0.646154 0.953846
5 SIB 0.604938 0.833333
6 GMP 0.549296 0.940298
7 6SW 0.518519 0.819444
8 DI 0.463415 0.766234
9 13A 0.453333 0.7625
10 CFE 0.447368 0.909091
11 XTS 0.445946 0.910448
12 5GP 0.406977 0.813333
13 G 0.406977 0.813333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DJF; Ligand: BC3; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3djf.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3DJF; Ligand: BC3; Similar sites found: 59
This union binding pocket(no: 2) in the query (biounit: 3djf.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Q3F TLA 0.008129 0.42809 None
2 2WPB ZZI 0.01795 0.4145 1.74216
3 5AIP 4HP 0.0273 0.40724 2.05479
4 1Q8A HCS 0.01803 0.41566 2.09059
5 4IMG NGF 0.006893 0.40415 2.09059
6 4V15 PLP 0.01677 0.40376 2.09059
7 1TZJ A3B 0.0245 0.4081 2.43902
8 4BWL MN9 0.02441 0.40782 2.43902
9 5JJU AMP 0.0119 0.41096 2.78746
10 2Q3M MLA 0.01136 0.40732 2.78746
11 1MAI I3P 0.006529 0.43067 3.05344
12 5U5G 7VD 0.01969 0.41239 3.13589
13 3BJE URA 0.00001892 0.40141 3.48432
14 5L2R MLA 0.01957 0.4113 3.83275
15 4WA2 SIA GAL NAG 0.03319 0.40168 3.83275
16 3P0F BAU 0.00273 0.433 4.18118
17 5TVF PUT 0.03067 0.41065 4.21053
18 5CSS G3P 0.009811 0.42349 4.42478
19 4YMJ 4EJ 0.02993 0.40293 4.52962
20 5LPB ADP 0.02324 0.40055 4.52962
21 1EOC 4NC 0.02377 0.40006 5.26316
22 3FGZ BEF 0.02111 0.40389 5.46875
23 3KYF 5GP 5GP 0.004997 0.43358 5.62771
24 2CYB TYR 0.02457 0.40385 5.92335
25 4IP7 FLC 0.0287 0.40382 6.27178
26 2ZZV LAC 0.03371 0.40063 6.27178
27 2GN3 MAN 0.02679 0.40063 6.34921
28 4BMX ADE 0.00004508 0.46112 6.3745
29 4QAR ADE 0.000002327 0.58124 6.46766
30 4WKB TDI 0.00005235 0.49041 6.55738
31 3RZ3 U94 0.01301 0.40535 6.55738
32 1R1Q ACE ARG GLU PTR VAL ASN VAL 0.02638 0.40808 7
33 1TUV VK3 0.01224 0.41838 7.01754
34 3G5K BB2 0.01343 0.40117 7.65027
35 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.00008528 0.54747 8.36237
36 1RL4 BRR 0.03066 0.40231 8.51064
37 1U4J MAN 0.01303 0.42298 9.32203
38 3LGS ADE 0.00004369 0.50403 9.3633
39 3LGS SAH 0.00004369 0.50403 9.3633
40 1JE1 GMP 0.0002066 0.47196 9.74576
41 4IV9 TSR 0.03505 0.40632 9.7561
42 3EUF BAU 0.001421 0.45057 10.1045
43 3B9Q MLI 0.008002 0.41791 10.1045
44 2OG2 MLI 0.005825 0.41045 10.1045
45 1OFS SUC 0.02311 0.40859 10.4167
46 2XCM ADP 0.01654 0.40042 10.8108
47 1JG3 VAL TYR PRO IAS HIS ALA 0.01976 0.40405 11.0638
48 1U1F 183 0.003052 0.43427 11.7188
49 4TXJ THM 0.00009659 0.48124 11.8467
50 4YJK URA 0.000194 0.51827 12.6984
51 1ZOS MTM 0.000009547 0.54566 13.0435
52 5KOH HCA 0.01401 0.42683 14.2857
53 3BL6 FMC 0.0000184 0.47424 20
54 5A7C 5D4 0.02016 0.41256 30.0885
55 1ODJ GMP 0.000006389 0.56066 31.9149
56 5F7J ADE 0.0000000309 0.63429 33.4375
57 4GLJ RHB 0.00001635 0.51713 33.7979
58 1K27 MTM 0.00000002521 0.63809 36.7491
59 2A8Y MTA 0.00000003504 0.63194 44.0741
Pocket No.: 3; Query (leader) PDB : 3DJF; Ligand: BC3; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3djf.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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