Receptor
PDB id Resolution Class Description Source Keywords
1MXH 2.2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF SUBSTRATE COMPLEX OF PUTATIVE PTERIDINE 2 (PTR2) FROM TRYPANOSOMA CRUZI TRYPANOSOMA CRUZI SDR TOPOLOGY PROTEIN-SUBSTRATE COMPLEX OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI PTERIDINE RE IN COMPLEX WITH A SUBSTRATE AND AN INHIBITOR. J.STRUCT.BIOL. V. 152 64 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DHF A:1278;
B:2278;
C:3278;
D:4278;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
443.413 C19 H21 N7 O6 c1cc(...
NAP A:1277;
B:2277;
C:3277;
D:4277;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MXH 2.2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF SUBSTRATE COMPLEX OF PUTATIVE PTERIDINE 2 (PTR2) FROM TRYPANOSOMA CRUZI TRYPANOSOMA CRUZI SDR TOPOLOGY PROTEIN-SUBSTRATE COMPLEX OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI PTERIDINE RE IN COMPLEX WITH A SUBSTRATE AND AN INHIBITOR. J.STRUCT.BIOL. V. 152 64 2005
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 1MXH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1MXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1MXH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4CLX Ki = 1.2 uM Q0K C13 H12 N4 O Cc1ccc(cc1....
2 4CM1 Ki = 0.32 uM IQW C13 H13 N5 Cc1ccc(cc1....
3 4CM7 Ki = 0.26 uM H0V C14 H15 N5 c1ccc(cc1)....
4 3JQ6 Ki = 3.3 uM DX1 C12 H18 N6 CC(C)c1c(n....
5 4CMB Ki = 0.56 uM UEN C18 H20 F N5 c1cc(ccc1c....
6 4CMG Ki = 0.58 uM UHX C19 H16 F N5 O COc1ccc(cc....
7 2X9N Ki > 0.035 mM AX3 C6 H10 N6 C1CC1Nc2nc....
8 4CMC Ki = 0.2 uM VS8 C24 H25 N5 c1ccc(cc1)....
9 4CLH Ki = 8.6 uM W8G C10 H13 N5 S c1c[nH]c2c....
10 5JCX ic50 ~ 60 uM CC6 C15 H10 O6 c1ccc(c(c1....
11 4CMA Ki = 0.59 uM M2N C18 H15 N5 c1ccc(cc1)....
12 3MCV Ki = 70 nM MCV C16 H18 N4 O2 S COc1ccc(c(....
13 2WD8 Kd = 10.6 uM VGF C20 H15 Cl2 N3 c1ccc(cc1)....
14 3GN1 Ki = 288 uM AX7 C7 H7 N3 c1ccc2c(c1....
15 4CM6 Ki = 0.137 uM AOB C15 H11 N5 O c1ccc(cc1)....
16 4CLE Ki = 4.2 uM JR2 C10 H13 N5 c1c[nH]c2c....
17 4CM5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 3GN2 Ki = 0.4 uM AX8 C14 H11 Cl2 N3 c1ccc2c(c1....
19 4CMJ Ki = 0.135 uM UIH C18 H14 Br N5 c1ccc(cc1)....
20 2X9G Ki ~ 30 nM LYA C20 H21 N5 O6 c1cc(ccc1C....
21 2C7V Ki = 152 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
22 3JQE Ki = 0.36 uM DX8 C14 H11 N5 O2 COc1ccc(cc....
23 2X9V Ki ~ 70 nM TMQ C19 H24 N5 O3 Cc1c(ccc2c....
24 4CM3 Ki = 0.4 uM KP2 C12 H11 N5 c1ccc(cc1)....
25 4CMK Ki = 0.95 uM FQW C20 H18 N4 O c1ccc(cc1)....
26 4CLD Ki = 8.8 uM JUO C11 H12 N6 S c1c(c2c([n....
27 4CL8 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 3JQC Ki = 3.9 uM JU2 C7 H4 Br N5 O C(#N)c1c2c....
29 3JQD Ki = 0.71 uM DX7 C13 H9 N5 O c1ccc(cc1)....
30 1MXH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1MXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
32 2BF7 - HBI C9 H13 N5 O3 C[C@@H]([C....
33 5L4N ic50 = 57 uM 6QT C15 H12 O4 c1cc(cc(c1....
34 3H4V Ki = 0.1 uM DVP C21 H24 N8 O3 COC(=O)C1C....
35 1E7W - MTX C20 H22 N8 O5 CN(Cc1cnc2....
36 1E92 - HBI C9 H13 N5 O3 C[C@@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DHF; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 DHF 1 1
2 DZF 0.544554 0.848485
3 FON 0.523364 0.926471
4 FOL 0.514563 0.863636
5 TLL 0.495575 0.863014
6 29D 0.468468 0.838235
7 28Z 0.468468 0.838235
8 29C 0.468468 0.838235
9 1YJ 0.462963 1
10 THG 0.462963 1
11 9L9 0.459184 0.892308
12 3TZ 0.455357 0.774648
13 MHF 0.455357 0.84
14 C2F 0.454545 0.887324
15 THF 0.454545 0.873239
16 21V 0.453704 0.910448
17 DDF 0.453704 0.910448
18 FFO 0.45045 0.926471
19 83A 0.440367 0.826087
20 LYA 0.438095 0.782609
21 04J 0.424528 0.815385
22 TMF 0.412281 0.824324
23 3YA 0.405405 0.712329
24 CB3 0.403509 0.785714
Ligand no: 2; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MXH; Ligand: NAP; 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: 1mxh.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1MXH; Ligand: NAP; 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: 1mxh.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1MXH; Ligand: DHF; 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: 1mxh.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1MXH; Ligand: NAP; 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: 1mxh.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1MXH; Ligand: DHF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1mxh.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1MXH; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1mxh.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1MXH; Ligand: DHF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1mxh.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1MXH; Ligand: DHF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1mxh.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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