-->
Receptor
PDB id Resolution Class Description Source Keywords
3FNQ 1.85 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF SCHISTOSOMA PURINE NUCLEOSIDE PHOSPHORY COMPLEX WITH HYPOXANTHINE SCHISTOSOMA MANSONI PURINE NUCLEOSIDE PHOSPHORYLASE GLYCOSYLTRANSFERASE TRANSF
Ref.: ADENOSINE BINDING TO LOW-MOLECULAR-WEIGHT PURINE NU PHOSPHORYLASE: THE STRUCTURAL BASIS FOR RECOGNITION ITS COMPLEX WITH THE ENZYME FROM SCHISTOSOMA MANSON ACTA CRYSTALLOGR.,SECT.D V. 66 73 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:302;
B:304;
C:308;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
HPA A:981;
B:991;
C:975;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
136.111 C5 H4 N4 O c1[nH...
SO4 A:306;
A:307;
C:305;
Invalid;
Invalid;
Invalid;
none;
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 17 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 (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5TBT - CTN C9 H13 N3 O5 C1=CN(C(=O....
2 5TBU - HPA C5 H4 N4 O c1[nH]c2c(....
3 5TBS - ADE C5 H5 N5 c1[nH]c2c(....
4 3FB1 - R1P C5 H11 O8 P C([C@@H]1[....
5 3E9R - ADE C5 H5 N5 c1[nH]c2c(....
6 3E0Q - JFD C4 H4 Br N3 O2 C1(=C(NC(=....
7 3FNQ - HPA C5 H4 N4 O c1[nH]c2c(....
8 3FAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
9 3IEX - GMP C10 H13 N5 O5 c1nc2c(n1[....
10 3DJF ic50 = 0.8 uM BC3 C12 H11 N5 O c1cc(cnc1)....
11 3F8W - ADN C10 H13 N5 O4 c1nc(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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DJF; Ligand: BC3; Similar sites found with APoc: 115
This union binding pocket(no: 1) in the query (biounit: 3djf.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL GLC None
2 2WPB ZZI 1.74216
3 3AI0 PNW 1.74216
4 3HPY MCT 1.74216
5 2CUN 3PG 2.09059
6 6E1Q CFA 2.09059
7 1Q8A HCS 2.09059
8 5F7U GLC GLC 2.09059
9 4IMG NGF 2.09059
10 4V15 PLP 2.09059
11 2WME NAP 2.09059
12 2RDE C2E 2.39044
13 4BWL MN9 2.43902
14 2Y7I ARG 2.62009
15 2EB5 OXL 2.62172
16 6ACS CIT 2.71318
17 5HC0 NPO 2.78746
18 1GPM AMP 2.78746
19 5JJU AMP 2.78746
20 2Q3M MLA 2.78746
21 1MAI I3P 3.05344
22 4NRT 2NG 3.13589
23 5U5G 7VD 3.13589
24 2C5S AMP 3.13589
25 5VZ0 ADP 3.13589
26 1VKF CIT 3.19149
27 3A76 SPD 3.40909
28 3BJE URA 3.48432
29 5ULJ 0WD 3.48432
30 5ZXD ATP 3.48432
31 4DCM SAM 3.48432
32 4FK7 P34 3.49345
33 1PVC ILE SER GLU VAL 3.69004
34 3ZF8 GDP 3.83275
35 5L2R MLA 3.83275
36 6CB2 OLC 3.83275
37 5NCB JZ3 3.83275
38 4WA2 SIA GAL NAG 3.83275
39 3P0F BAU 4.18118
40 5W75 SUC 4.18118
41 4R84 CSF 4.37376
42 5CSS G3P 4.42478
43 1RJW ETF 4.52962
44 4KRI SAH 4.52962
45 4YMJ 4EJ 4.52962
46 4JE7 BB2 4.56853
47 2CBZ ATP 4.64135
48 3A16 PXO 4.87805
49 5ZA2 NXL 4.87805
50 5KZD RCJ 4.87805
51 1Y42 TYR 4.87805
52 1LOB MMA 4.97238
53 5JIB OIA 5.22648
54 1XX6 ADP 5.2356
55 1OUW MLT 5.26316
56 2JE7 XMM 5.43933
57 3FGZ BEF 5.46875
58 1MVQ MMA 5.50847
59 2G50 PYR 5.57491
60 3KYF 5GP 5GP 5.62771
61 4DE3 DN8 5.70342
62 4RDN 6MD 5.98802
63 4JX1 CAH 6.19469
64 2OEM 1AE 6.27178
65 3QH2 3NM 6.33484
66 4BAE RWX 6.34146
67 2GNB MAN 6.34921
68 4BMX ADE 6.3745
69 4QAR ADE 6.46766
70 4WKB TDI 6.55738
71 3RZ3 U94 6.55738
72 4ZH7 FUC GAL NAG GAL FUC 6.62021
73 4NTX AMR 6.66667
74 4FFS BIG 6.69456
75 1MFI FHC 7.01754
76 4ISS TAR 7.31707
77 5H4S RAM 7.39437
78 2PZE ATP 7.42358
79 3G5K BB2 7.65027
80 2CHT TSA 7.87402
81 2H7C SIA 8.01394
82 4BC5 5FX 8.01394
83 1IDA 0PO 8.08081
84 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 8.36237
85 3KVY URA 8.36237
86 1RL4 BRR 8.51064
87 2FKA BEF 8.52713
88 1QO0 BMD 9.18367
89 1U4J MAN 9.32203
90 3LGS ADE 9.3633
91 3LGS SAH 9.3633
92 2FMD MAN MAN 9.58333
93 1JE1 GMP 9.74576
94 3EUF BAU 10.1045
95 3B9Q MLI 10.1045
96 2OG2 MLI 10.1045
97 5AMH EF2 10.4
98 1JG3 VAL TYR PRO IAS HIS ALA 11.0638
99 2CJU PHX 11.5044
100 1U1F 183 11.7188
101 4TXJ THM 11.8467
102 5BOE PEP 12.5436
103 4YJK URA 12.6984
104 1ZOS MTM 13.0435
105 6AYR BIG 17.2269
106 3QPB URA 18.0851
107 4WKC BIG 19.5918
108 3BL6 FMC 20
109 2ALG DAO 21.7391
110 2ALG HP6 21.7391
111 1ODJ GMP 31.9149
112 5F7J ADE 33.4375
113 4GLJ RHB 33.7979
114 1K27 MTM 36.7491
115 2A8Y MTA 44.0741
Pocket No.: 2; Query (leader) PDB : 3DJF; Ligand: BC3; Similar sites found with APoc: 32
This union binding pocket(no: 2) in the query (biounit: 3djf.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 6C5F 7L9 None
2 5YSI NCA 1.97368
3 5AIP 4HP 2.05479
4 3BOF HCS 2.09059
5 1F74 NAY 2.09059
6 4TVD BGC 2.43902
7 1TZJ A3B 2.43902
8 1KYZ SAH 2.43902
9 1SDW IYT 2.78746
10 1GPM CIT 2.78746
11 5TVF PUT 4.21053
12 5LPB ADP 4.52962
13 6I6X TLA 4.87805
14 5ZDN CDP 5.21327
15 4DDY DN6 5.70342
16 4FHT DHB 5.73248
17 2Q1A 2KT 5.92335
18 2CYB TYR 5.92335
19 4IP7 FLC 6.27178
20 5DNK SAH 6.27178
21 2ZZV LAC 6.27178
22 2GN3 MAN 6.34921
23 1R1Q ACE ARG GLU PTR VAL ASN VAL 7
24 1TUV VK3 7.01754
25 4IV9 TSR 9.7561
26 2XCM ADP 10.8108
27 1T36 ORN 13.2404
28 5KOH HCA 14.2857
29 3GNP SOG 15.331
30 1ZEI CRS 18.8679
31 5A7C 5D4 30.0885
32 5CLO NS8 30.5085
Pocket No.: 3; Query (leader) PDB : 3DJF; Ligand: BC3; Similar sites found with APoc: 11
This union binding pocket(no: 3) in the query (biounit: 3djf.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL GLC NBU None
2 5I60 67W 2.43902
3 1U1I NAD 2.78746
4 4XWT U5P 3.13589
5 1R6D NAD 3.13589
6 3VC1 GST 3.13589
7 3KB6 LAC 3.83275
8 4DPL NAP 4.18118
9 5HSA FAS 8.01394
10 6EL3 NAP 9.05923
11 3ESS 18N 13.5889
APoc FAQ
Feedback