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...
View in 3D viewer
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: 57
This union binding pocket(no: 1) in the query (biounit: 5u7w.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 0.04097 0.40966 1.40845
2 3WXL ADP 0.00115 0.42764 1.87793
3 4WB6 ATP 0.02702 0.4101 2
4 4GXQ ATP 0.01309 0.4217 2.11268
5 4JNE ATP 0.02102 0.4163 2.11268
6 4TQG NDP 0.0292 0.41211 2.16718
7 5F1X ATP 0.03347 0.4112 2.25
8 3VZS NAP 0.0135 0.44555 2.33463
9 3VZS CAA 0.02236 0.44555 2.33463
10 2BUP ATP 0.03274 0.40288 2.3622
11 2BUP ADP 0.03274 0.40288 2.3622
12 4EHU ANP 0.01858 0.41712 2.53623
13 4B9Q ATP 0.0167 0.41707 2.58216
14 5AYV KPL 0.01275 0.43962 2.589
15 3D91 REM 0.03939 0.42921 2.6393
16 4JDI ANP 0.004382 0.4448 2.89017
17 4BGB ADP 0.008868 0.42782 3.07692
18 2X6T NAP 0.04749 0.40187 3.08123
19 5T79 NDP 0.03861 0.40516 3.31325
20 2X4Z X4Z 0.009236 0.44568 3.37838
21 1BXK NAD 0.02069 0.42154 3.38028
22 1EK6 NAI 0.03664 0.42756 3.44828
23 4YZC STU 0.021 0.42665 3.45679
24 1EQ2 NAP 0.03442 0.40987 3.54839
25 2XMY CDK 0.0371 0.43112 3.69128
26 4FE2 ADP 0.00865 0.4196 3.92157
27 1RKX NAD 0.03521 0.41067 3.92157
28 4XQC 13D 0.03291 0.42408 3.99061
29 5AR0 GB8 0.02371 0.41006 4.06091
30 2R5T ANP 0.01319 0.42105 4.28954
31 4HDH ATP 0.02454 0.41191 4.46009
32 1ORR NAD 0.01832 0.42886 4.61095
33 1E8C UAG API 0.01331 0.43428 4.92958
34 2GVC FAD 0.02373 0.42258 4.92958
35 2GV8 FAD 0.02661 0.42081 4.92958
36 3Q60 ATP 0.02162 0.40268 5.12129
37 3L2B B4P 0.04063 0.40747 5.30612
38 5EOB 5QQ 0.0284 0.43211 5.32915
39 3F5O UOC COA 0.03911 0.40282 5.40541
40 1YRO UDP 0.0006028 0.48187 5.69106
41 1P72 ADP 0.01896 0.4251 5.98802
42 2E2P ADP 0.002399 0.44975 6.35452
43 3FHI ANP 0.01368 0.42643 7.14286
44 1RE8 BD2 0.03825 0.42031 7.14286
45 1GY8 NAD 0.02739 0.4169 7.55667
46 2Q1W NAD 0.04136 0.40875 8.40841
47 5DEY 59T 0.04547 0.41958 8.75421
48 2PK3 A2R 0.01852 0.41227 9.03427
49 5D6J ATP 0.01331 0.41871 9.45946
50 5HV7 RBL 0.00000014 0.48048 9.62441
51 4M20 COA 0.03767 0.40065 11.0236
52 2QCS ANP 0.01085 0.43209 12.3711
53 3WQT ANP 0.001758 0.46796 12.9108
54 4Y7U 2KH 0.03026 0.41 14.2857
55 4A62 ANP 0.03194 0.40295 14.6875
56 2QWO ADP 0.02421 0.41104 17.3913
57 4A59 AMP 0.0005737 0.49089 23.2394
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