Receptor
PDB id Resolution Class Description Source Keywords
5F7J 1.66 Å EC: 2.4.2.28 CRYSTAL STRUCTURE OF MUTANT N87T OF ADENOSINE/METHYLTHIOADEN PHOSPHORYLASE FROM SCHISTOSOMA MANSONI IN COMPLEX WITH ADEN SCHISTOSOMA MANSONI TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI ADENOSINE PHOSPHORYLASE/5'-METHYLTHIOADENOSINE PHOSPHORYLASE IMPORTANCE ON ADENOSINE SALVAGE PATHWAY. PLOS NEGL TROP DIS V. 10 05178 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADE A:301;
E:301;
B:301;
D:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
135.127 C5 H5 N5 c1[nH...
PO4 B:302;
C:301;
E:302;
F:301;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5F7J 1.66 Å EC: 2.4.2.28 CRYSTAL STRUCTURE OF MUTANT N87T OF ADENOSINE/METHYLTHIOADEN PHOSPHORYLASE FROM SCHISTOSOMA MANSONI IN COMPLEX WITH ADEN SCHISTOSOMA MANSONI TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI ADENOSINE PHOSPHORYLASE/5'-METHYLTHIOADENOSINE PHOSPHORYLASE IMPORTANCE ON ADENOSINE SALVAGE PATHWAY. PLOS NEGL TROP DIS V. 10 05178 2016
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5FAK - ADE C5 H5 N5 c1[nH]c2c(....
2 5F7O - ADE C5 H5 N5 c1[nH]c2c(....
3 5F77 - ADE C5 H5 N5 c1[nH]c2c(....
4 5F7X - TBN C11 H14 N4 O4 c1cn(c2c1c....
5 5F76 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
6 5F7J - ADE C5 H5 N5 c1[nH]c2c(....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5FAK - ADE C5 H5 N5 c1[nH]c2c(....
2 5F7O - ADE C5 H5 N5 c1[nH]c2c(....
3 5F77 - ADE C5 H5 N5 c1[nH]c2c(....
4 5F7X - TBN C11 H14 N4 O4 c1cn(c2c1c....
5 5F76 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
6 5F7J - ADE C5 H5 N5 c1[nH]c2c(....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5FAK - ADE C5 H5 N5 c1[nH]c2c(....
2 5F7O - ADE C5 H5 N5 c1[nH]c2c(....
3 5F77 - ADE C5 H5 N5 c1[nH]c2c(....
4 5F7X - TBN C11 H14 N4 O4 c1cn(c2c1c....
5 5F76 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
6 5F7J - ADE C5 H5 N5 c1[nH]c2c(....
7 4GLJ - RHB C28 H31 N2 O3 CCN(CC)c1c....
8 2A8Y - MTA C11 H15 N5 O3 S CSC[C@@H]1....
9 1CB0 - ADE C5 H5 N5 c1[nH]c2c(....
10 1SD2 - MTH C12 H16 N4 O3 S CSC[C@@H]1....
11 1CG6 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
12 1K27 Ki = 1 nM MTM C12 H19 N5 O2 S CSC[C@@H]1....
13 1SD1 - FMC C10 H13 N5 O4 c1nc2c(c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 ADE 1 1
2 PM6 0.5 0.742857
3 ES4 0.463415 0.685714
4 6AP 0.428571 0.9375
5 XQG 0.422222 0.648649
6 M02 0.411765 0.630435
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5F7J; Ligand: ADE; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 5f7j.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5G3U FDA 0.0161 0.40511 2.5
2 3BRE C2E 0.02544 0.40255 2.5
3 1ZOS MTM 0.000003111 0.5604 2.6087
4 4WKB TDI 0.000008835 0.52389 2.86885
5 3LGS ADE 0.000004433 0.52637 2.99625
6 3LGS SAH 0.000004433 0.52637 2.99625
7 3EUF BAU 0.0001953 0.44095 3.125
8 3BJE URA 0.000003337 0.43814 3.125
9 4TXJ THM 0.0005871 0.46018 3.37838
10 4QAR ADE 0.000001453 0.52189 3.48259
11 3KYG 5GP 5GP 0.008368 0.40558 3.52423
12 4YJK URA 0.00001103 0.41161 3.57143
13 1WG8 SAM 0.004558 0.41021 4.21053
14 3E5P PPI 0.007512 0.41719 4.375
15 4Y2H 49K 0.01451 0.40815 4.375
16 3QPB URA 0.000006086 0.43145 4.96454
17 4UUG PXG 0.008032 0.40284 5
18 4KBA 1QM 0.01951 0.40353 5.625
19 1NW4 IMH 0.000009847 0.49022 5.7971
20 3U40 ADN 0.00002363 0.47523 6.19835
21 1VHW ADN 0.0000654 0.51962 6.32411
22 3BRN SRO 0.0247 0.40389 6.36943
23 3KVY URA 0.00005299 0.41896 7.1875
24 3VC1 GST 0.02099 0.40168 7.37179
25 2FKA BEF 0.002315 0.43569 7.75194
26 3OND NAD 0.02434 0.40452 8.125
27 3OND ADN 0.02434 0.40452 8.125
28 5MX4 HPA 0.0000004854 0.65725 8.15451
29 1U1F 183 0.001215 0.46277 8.20312
30 1GPM AMP 0.003912 0.44111 8.75
31 2BOS GLA GAL GLC 0.009538 0.4172 8.82353
32 2BOS GLA GAL GLC NBU 0.01422 0.40924 8.82353
33 5M67 NAD 0.01734 0.41226 10.625
34 5M67 3D1 0.02215 0.40722 10.625
35 3A16 PXO 0.01072 0.4199 11.875
36 1C3X 8IG 0.000001575 0.43264 13.1579
37 3BL6 FMC 0.01535 0.40889 15.2174
38 1G8K MGD 0.04961 0.40098 15.9375
39 2P4S DIH 0.00000007905 0.55832 24.375
40 1G2O IMH 0.000000006457 0.68145 24.6269
41 4BMX ADE 0.000004596 0.52605 25.8964
42 5IFK HPA 0.00000006351 0.49074 28.2051
43 1B8O IMH 0.00000002713 0.56812 31.338
44 5ETJ IM5 0.0000004284 0.61211 33.0247
45 3DJF BC3 0.0000000309 0.63429 33.4375
46 1VMK GUN 0.00000004327 0.49622 35.7401
47 2A0W DIH 0.0001915 0.521 36.3322
Pocket No.: 2; Query (leader) PDB : 5F7J; Ligand: ADE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5f7j.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5F7J; Ligand: ADE; Similar sites found: 128
This union binding pocket(no: 3) in the query (biounit: 5f7j.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Q19 APC 0.004874 0.44252 1.25
2 3KJS NAP 0.01057 0.43566 1.25
3 3KJS DQ1 0.01756 0.42802 1.25
4 5C5H 4YB 0.02195 0.41546 1.25
5 4MDH NAD 0.04601 0.4009 1.25
6 4I53 1C1 0.01971 0.40593 1.5625
7 4I54 1C1 0.04311 0.40278 1.5625
8 1S4M LUM 0.01031 0.43427 1.70648
9 2XIQ MLC 0.006567 0.44855 1.875
10 3B2Q ATP 0.01078 0.4285 1.875
11 5I7A 68Q 0.01288 0.42191 1.875
12 3RG9 NDP 0.01608 0.43277 2.08333
13 3RG9 WRA 0.01822 0.43277 2.08333
14 2BO4 FLC 0.02314 0.41144 2.1875
15 5XDT ZI7 0.007686 0.43933 2.27273
16 3WV8 ATP 0.02412 0.40398 2.29358
17 3FIU AMP 0.005423 0.42576 2.40964
18 1EIX BMQ 0.007481 0.42915 2.44898
19 2VJM COA 0.006538 0.44254 2.5
20 2DFV NAD 0.0302 0.41044 2.5
21 3ESS 18N 0.005104 0.40911 2.6087
22 4RT1 C2E 0.004675 0.43477 2.67857
23 2XXP DSL 0.008251 0.47125 2.8125
24 3EFV NAD 0.04157 0.40292 2.8125
25 5O4J 9KH 0.02958 0.4165 2.91971
26 5O4J SAH 0.02958 0.4165 2.91971
27 5O4J PJL 0.02844 0.41622 2.91971
28 2WME NAP 0.009623 0.42249 3.125
29 1PL6 572 0.03261 0.41237 3.125
30 1PL6 NAD 0.02091 0.40969 3.125
31 1XK9 P34 0.01456 0.41614 3.25581
32 1JG3 ADN 0.01884 0.40951 3.40426
33 3B82 NAD 0.02155 0.4132 3.4375
34 4XIZ LPP 0.04929 0.40289 3.52941
35 3HAD NAD 0.02443 0.43479 3.57143
36 4LOO SB4 0.01082 0.41821 3.75
37 3QV1 NAD 0.02604 0.41158 3.75
38 1LLU NAD 0.04645 0.40742 3.75
39 5T2U NAP 0.04572 0.40513 4.03226
40 1REQ DCA 0.01797 0.43658 4.0625
41 3T4L ZEA 0.01692 0.40913 4.07407
42 5F7N NAG GAL FUC FUC A2G 0.01256 0.42578 4.16667
43 2J9D AMP 0.001953 0.45812 4.20168
44 2J9D ADP 0.003108 0.45383 4.20168
45 5U83 ZN8 0.01347 0.40022 4.24528
46 2AG4 LP3 0.03719 0.42949 4.26829
47 4CE5 PDG 0.007667 0.43988 4.375
48 5X8G S0N 0.03201 0.42605 4.375
49 1I8T FAD 0.04563 0.41211 4.375
50 1MFI FHC 0.004773 0.41015 4.38596
51 3DUW SAH 0.01077 0.42392 4.4843
52 4M7V NAP 0.02218 0.42085 4.57143
53 2A5F NAD 0.01715 0.40592 4.57143
54 2PZ8 APC 0.006812 0.43579 4.57746
55 1KQF MGD 0.007289 0.45004 4.60829
56 5VSM MET 0.01153 0.42189 4.71698
57 1D1G NDP 0.01359 0.42435 4.7619
58 1KQP ADJ 0.02645 0.42901 4.79705
59 3HVJ 705 0.04499 0.4098 4.97738
60 3UWV 2PG 0.03006 0.40068 4.98084
61 4DSU BZI 0.009397 0.4065 5.29101
62 5N5D SAM 0.01586 0.41496 5.30973
63 1CT9 AMP 0.009509 0.41222 5.3125
64 5KVA SAM 0.01546 0.41817 5.39568
65 3JZ4 NAP 0.02762 0.4099 5.40541
66 3UTU 1TS 0.04953 0.40325 5.40541
67 5LOG SAH 0.009221 0.42678 5.5794
68 4AGQ P96 0.01839 0.41007 5.625
69 4PIO AVI 0.04095 0.40482 5.625
70 3NCQ ATP 0.004566 0.44472 5.88235
71 1O97 FAD 0.02393 0.43774 5.9375
72 1O97 AMP 0.02393 0.43774 5.9375
73 1O94 AMP 0.005138 0.43723 5.9375
74 3C6K MTA 0.02076 0.42758 5.9375
75 3C6K SPD 0.02076 0.42758 5.9375
76 2UUU FAD 0.04439 0.42016 5.9375
77 5ECP ATP 0.0352 0.41734 5.9375
78 5ECP JAA 0.03392 0.41734 5.9375
79 5ECP MET 0.03392 0.41734 5.9375
80 1LSH PLD 0.02736 0.41333 5.9375
81 3LF0 ATP 0.005971 0.44039 6.14035
82 3OQJ 3CX 0.00944 0.41258 6.22568
83 2VHW NAI 0.03691 0.41506 6.25
84 4Z9D NAD 0.0225 0.40609 6.28571
85 1Z3C SA8 0.03099 0.41066 6.37584
86 1TLG GAL 0.005794 0.40769 6.4
87 4R84 CSF 0.01307 0.41323 6.5625
88 3UBM COA 0.02042 0.41283 6.5625
89 4DE9 VTP 0.007437 0.44384 6.64336
90 2W9S NDP 0.03559 0.4049 6.8323
91 3FJO FMN 0.01989 0.40921 6.875
92 4XUC SAM 0.02804 0.41857 6.88073
93 4XUC 43G 0.02804 0.41857 6.88073
94 1VKF CIT 0.01175 0.40149 6.91489
95 4L2I NAD 0.008928 0.45462 7.1875
96 4L2I FAD 0.02108 0.42467 7.1875
97 5BW4 SAM 0.02217 0.4044 7.49064
98 2B4Q NAP 0.03804 0.40664 7.6087
99 5BVE 4VG 0.04276 0.42308 7.75623
100 3B4Y F42 0.02039 0.41091 7.8125
101 2RDE C2E 0.001338 0.45813 8.36653
102 4LAE NAP 0.03901 0.422 8.38323
103 4LAE 1VM 0.03901 0.422 8.38323
104 1A69 FMB 0.02695 0.46488 8.40336
105 3GRU AMP 0.01584 0.41833 8.47458
106 5FA8 SAM 0.01681 0.41797 8.69565
107 1FEC FAD 0.03628 0.42269 8.75
108 5DXV NAP 0.008335 0.43265 8.97436
109 4EIP FAD 0.04586 0.4152 9.0625
110 4MSG 2C6 0.03068 0.41697 10.1382
111 2YX1 SFG 0.005964 0.42919 10.625
112 5E72 SAM 0.01426 0.41989 10.625
113 5KF6 FAD 0.04919 0.40001 10.625
114 3G2O SAM 0.02032 0.40706 10.7023
115 5CLO NS8 0.001209 0.43707 11.8644
116 3QXV MTX 0.003878 0.44264 11.9048
117 1WDK NAD 0.01658 0.41854 12.5
118 5M3E APR 0.02377 0.41468 13.3333
119 1MJH ATP 0.01845 0.4119 13.5802
120 4JAL SAH 0.02145 0.40594 15.5689
121 2YVJ NAI 0.02583 0.40193 15.5963
122 5KVS 6XR 0.04966 0.40307 15.625
123 5KVS NAP 0.0349 0.40215 15.625
124 4OR7 NAP 0.00855 0.43998 15.7576
125 4KM2 ATR 0.008608 0.45044 16.2011
126 4KM2 TOP 0.009028 0.44055 16.2011
127 2UZH CDP 0.02457 0.40092 18.1818
128 4PAB THG 0.006195 0.43024 19.375
Pocket No.: 4; Query (leader) PDB : 5F7J; Ligand: ADE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5f7j.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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