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Receptor
PDB id Resolution Class Description Source Keywords
5U7W 1.76 Å EC: 3.6.1.5 CRYSTAL STRUCTURE OF A NUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDR (NTPDASE) FROM THE LEGUME TRIFOLIUM REPENS IN COMPLEX WITH A ND PHOSPHATE TRIFOLIUM REPENS APYRASE NTPDASE RNASE-H FOLD MIXED 5 STRAND BETA-SHEET H
Ref.: STRUCTURES AND KINETICS FOR PLANT NUCLEOSIDE TRIPHO DIPHOSPHOHYDROLASES SUPPORT A DOMAIN MOTION CATALYT MECHANISM. PROTEIN SCI. V. 26 1627 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:502;
A:503;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
ADE A:501;
Valid;
none;
submit data
135.127 C5 H5 N5 c1[nH...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5U7W 1.76 Å EC: 3.6.1.5 CRYSTAL STRUCTURE OF A NUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDR (NTPDASE) FROM THE LEGUME TRIFOLIUM REPENS IN COMPLEX WITH A ND PHOSPHATE TRIFOLIUM REPENS APYRASE NTPDASE RNASE-H FOLD MIXED 5 STRAND BETA-SHEET H
Ref.: STRUCTURES AND KINETICS FOR PLANT NUCLEOSIDE TRIPHO DIPHOSPHOHYDROLASES SUPPORT A DOMAIN MOTION CATALYT MECHANISM. PROTEIN SCI. V. 26 1627 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5U7V - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 5U7W - ADE C5 H5 N5 c1[nH]c2c(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5U7V - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 5U7W - ADE C5 H5 N5 c1[nH]c2c(....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5U7V - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 5U7W - ADE C5 H5 N5 c1[nH]c2c(....
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 : 5U7W; Ligand: ADE; Similar sites found with APoc: 115
This union binding pocket(no: 1) in the query (biounit: 5u7w.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1WVG APR 1.39276
2 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 1.40845
3 4D5G FAD 1.64319
4 1E3I CXF 1.8617
5 5OBY ANP 1.87166
6 3WXL ADP 1.87793
7 6BS6 GLC GLC GLC GLC GLC GLC GLC 1.87793
8 4WB6 ATP 2
9 2AWN ADP 2.09974
10 4GXQ ATP 2.11268
11 6EOF ADP 2.11268
12 4JNE ATP 2.11268
13 6ASY ATP 2.11268
14 3NTD COA 2.11268
15 4TQG NDP 2.16718
16 4G5H NAP 2.20386
17 4G5H UD7 2.20386
18 5NCJ SIN 2.23881
19 3VZS CAA 2.33463
20 3VZS NAP 2.33463
21 4KS7 X4Z 2.39726
22 4EHU ANP 2.53623
23 2YY7 NAD 2.5641
24 5OBU ANP 2.58216
25 4B9Q ATP 2.58216
26 5AYV KPL 2.589
27 3D91 REM 2.6393
28 5GSN NAP 2.86976
29 5GSN FAD 2.86976
30 5GSN MMZ 2.86976
31 4BGB ADP 3.07692
32 2X6T NAP 3.08123
33 5T79 NDP 3.31325
34 5Y1G NAD 3.35366
35 5Y1G AKB 3.35366
36 1BXK NAD 3.38028
37 5XVG 8FX 3.41297
38 1EK6 UPG 3.44828
39 1EK6 NAI 3.44828
40 4YZC STU 3.45679
41 1EQ2 NAP 3.54839
42 2XMY CDK 3.69128
43 5K4W THR 3.73832
44 5K4W NAI 3.73832
45 1E7S NAP 3.73832
46 3RFV NAI 3.74532
47 3RFV 15L 3.74532
48 5UY8 AMZ 3.75587
49 5UY8 8UM 3.75587
50 3LU1 NAD 3.84615
51 4GLL NAD 3.85757
52 4FE2 ADP 3.92157
53 1RKX NAD 3.92157
54 6B3V 7DQ 3.99061
55 6B3V ANP 3.99061
56 4XQC 13D 3.99061
57 4XQC NAD 3.99061
58 3VGL ANP 3.99061
59 5AR0 GB8 4.06091
60 2WQN ADP 4.19355
61 5G4L NDP 4.1958
62 6G3R ADP 4.21053
63 2R5T ANP 4.28954
64 2GN4 UD1 4.36047
65 1UDB UFG 4.43787
66 1UDB NAD 4.43787
67 3IGO ANP 4.46009
68 4HDH ATP 4.46009
69 1ORR NAD 4.61095
70 5Z2L NDP 4.89796
71 4C12 ADP 4.92958
72 4C12 UML 4.92958
73 1E8C UAG API 4.92958
74 2GVC FAD 4.92958
75 2GV8 FAD 4.92958
76 5LY3 ADP 4.92958
77 3WMX NAD 5.02793
78 3Q60 ATP 5.12129
79 3L2B B4P 5.30612
80 5EOB 5QQ 5.32915
81 2VTD LKM 5.39906
82 3F5O UOC COA 5.40541
83 1Z45 NAD 5.6338
84 1SB8 NAD 5.68182
85 1YRO UDP 5.69106
86 1ZEM NAD 5.72519
87 6BWL NAD 5.79268
88 2YCH ATP 5.83554
89 1P72 ADP 5.98802
90 3ORF NAD 6.10329
91 5VEG FMN 6.17978
92 5XQL C2E 6.18557
93 2E2P ADP 6.35452
94 1VL0 NAI 6.50685
95 6C7Y ADP 6.83761
96 3AXX CBI 7.04225
97 3FHI ANP 7.14286
98 1RE8 BD2 7.14286
99 1GY8 NAD 7.55667
100 1RPN NDP 7.76119
101 2Q1W NAD 8.40841
102 5DEY 59T 8.75421
103 2PK3 A2R 9.03427
104 5D6J ATP 9.45946
105 5HV7 RBL 9.62441
106 5DBX ANP 9.7561
107 4M20 COA 11.0236
108 4WO4 JLS 12.0438
109 2QCS ANP 12.3711
110 3WQT ANP 12.9108
111 4Y7U 2KH 14.2857
112 4A62 ANP 14.6875
113 2QWO ADP 17.3913
114 4A59 AMP 23.2394
115 4HEQ FMN 26.7123
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