Receptor
PDB id Resolution Class Description Source Keywords
4BRI 1.75 Å EC: 3.6.1.5 LEGIONELLA PNEUMOPHILA NTPDASE1 CRYSTAL FORM II (CLOSED) IN COMPLEX WITH MG UMPPNP LEGIONELLA PNEUMOPHILA HYDROLASE APYRASE ATPASE ADPASE CD39 PURINERGIC SIGNALLDOMAIN ROTATION TRANSITION STATE NTPDASE
Ref.: CRYSTALLOGRAPHIC SNAPSHOTS ALONG THE REACTION PATHW NUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASES STRUCTURE V. 21 1460 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1396;
B:1394;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
UNP A:1393;
B:1395;
 Valid;
Valid;
 none;
none;
 submit data
483.156 C9 H16 N3 O14 P3 C1=CN...
MG A:1394;
B:1396;
 Invalid;
Invalid;
 none;
none;
 submit data
24.305 Mg [Mg+2...
MES A:1395;
B:1397;
 Invalid;
Invalid;
 none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AAQ 2 Å EC: 3.6.1.5 CRYSTAL STRUCTURE OF LP1NTPDASE FROM LEGIONELLA PNEUMOPHILA IN COMPLEX WITH THE INHIBITOR ARL 67156 LEGIONELLA PNEUMOPHILA ADENOSINE TRIPHOSPHATASE NTPDASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF A LEGIONELLA PNEUMOPHILA ECTO -TRIPHOSPHATE DIPHOSPHOHYDROLASE, A STRUCTURAL AND FUNCTIONAL HOMOLOG OF THE EUKARYOTIC NTPDASES STRUCTURE V. 18 228 2010
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4BRA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4BR7 - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
3 4BRI - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
4 4BRL - GMV C10 H17 N5 O12 P V c1nc2c(n1[....
5 4BRQ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 4BRG - GMP C10 H13 N5 O5 c1nc2c(n1[....
7 4BRF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 3AAQ Ki = 0.5 mM ARU C15 H24 Br2 N5 O12 P3 CCN(CC)c1c....
9 4BRH - TMV C12 H21 N4 O8 P S V Cc1c(sc[n+....
10 4BRN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
11 4BRC - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
12 4BRE - 50T C10 H17 N5 O11 P V c1nc(c2c(n....
13 4BRK - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
14 4BRD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
15 3AAR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4BRA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4BR7 - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
3 4BRI - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
4 4BRL - GMV C10 H17 N5 O12 P V c1nc2c(n1[....
5 4BRQ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 4BRG - GMP C10 H13 N5 O5 c1nc2c(n1[....
7 4BRF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 3AAQ Ki = 0.5 mM ARU C15 H24 Br2 N5 O12 P3 CCN(CC)c1c....
9 4BRH - TMV C12 H21 N4 O8 P S V Cc1c(sc[n+....
10 4BRN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
11 4BRC - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
12 4BRE - 50T C10 H17 N5 O11 P V c1nc(c2c(n....
13 4BRK - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
14 4BRD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
15 3AAR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4BRA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4BR7 - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
3 4BRI - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
4 4BRL - GMV C10 H17 N5 O12 P V c1nc2c(n1[....
5 4BRQ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 4BRG - GMP C10 H13 N5 O5 c1nc2c(n1[....
7 4BRF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 3AAQ Ki = 0.5 mM ARU C15 H24 Br2 N5 O12 P3 CCN(CC)c1c....
9 4BRH - TMV C12 H21 N4 O8 P S V Cc1c(sc[n+....
10 4BRN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
11 4BRC - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
12 4BRE - 50T C10 H17 N5 O11 P V c1nc(c2c(n....
13 4BRK - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
14 4BRD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
15 3AAR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: UNP; Similar ligands found: 107
No: Ligand ECFP6 Tc MDL keys Tc
1 UNP 1 1
2 UDP 0.8 0.970149
3 UTP 0.767123 0.970149
4 U5F 0.756757 0.970149
5 2KH 0.710526 1
6 U5P 0.690141 0.955224
7 U 0.690141 0.955224
8 660 0.686747 0.901408
9 URM 0.686747 0.901408
10 44P 0.662162 0.928571
11 UDH 0.654762 0.842105
12 UPP 0.654762 0.914286
13 UPU 0.654321 0.913043
14 GDU 0.647059 0.914286
15 UPG 0.647059 0.914286
16 UFM 0.647059 0.914286
17 UFG 0.643678 0.864865
18 UGF 0.640449 0.876712
19 AWU 0.639535 0.914286
20 UDP UDP 0.636364 0.911765
21 UGB 0.629214 0.927536
22 UGA 0.629214 0.927536
23 UAD 0.625 0.914286
24 U2F 0.625 0.864865
25 UPF 0.625 0.864865
26 UDX 0.625 0.914286
27 USQ 0.611111 0.8
28 G3N 0.604396 0.888889
29 HP7 0.604167 0.914286
30 3UC 0.597826 0.864865
31 UDM 0.595745 0.888889
32 UD1 0.583333 0.901408
33 UD2 0.583333 0.901408
34 MJZ 0.581633 0.888889
35 UD4 0.575758 0.888889
36 F5P 0.575758 0.888889
37 UD7 0.571429 0.901408
38 12V 0.56 0.876712
39 F5G 0.56 0.901408
40 HWU 0.56 0.876712
41 Y6W 0.549451 0.864865
42 URI 0.549296 0.838235
43 UP5 0.538462 0.831169
44 UDZ 0.538462 0.88
45 UDP GAL 0.537634 0.887324
46 IUG 0.533981 0.835443
47 EPZ 0.528302 0.888889
48 EEB 0.523364 0.876712
49 EPU 0.523364 0.876712
50 4TC 0.514019 0.810127
51 CJB 0.506667 0.797101
52 BUP 0.5 0.902778
53 CDP 0.488372 0.915493
54 UA3 0.4875 0.911765
55 U3P 0.4875 0.911765
56 UMA 0.486957 0.888889
57 CSQ 0.485149 0.828947
58 CSV 0.485149 0.828947
59 FZK 0.478261 0.780488
60 U22 0.475 0.771084
61 5GW 0.473118 0.915493
62 HF4 0.47191 0.915493
63 CTP 0.47191 0.915493
64 2QR 0.467213 0.802469
65 DUN 0.465909 0.915493
66 U21 0.46281 0.790123
67 U20 0.46281 0.790123
68 DUD 0.45977 0.887324
69 PUP 0.459184 0.887324
70 LSU 0.458333 0.741176
71 U4S 0.457831 0.733333
72 DUT 0.455556 0.887324
73 0RC 0.451613 0.842105
74 U2P 0.451219 0.926471
75 U3S 0.447059 0.733333
76 U2S 0.447059 0.746667
77 UD0 0.446154 0.822785
78 4RA 0.44186 0.833333
79 YSU 0.441176 0.75
80 5FU 0.440476 0.888889
81 4GW 0.44 0.890411
82 7XL 0.43617 0.864865
83 U1S 0.43617 0.730769
84 DUP 0.434783 0.915493
85 DKX 0.432099 0.726027
86 5BU 0.430233 0.888889
87 UAG 0.427481 0.842105
88 C5G 0.425743 0.864865
89 UUA 0.423077 0.75
90 C2G 0.42268 0.876712
91 9GM 0.415842 0.810127
92 GNP 0.415842 0.810127
93 2TM 0.414894 0.878378
94 UTP U U U 0.414141 0.869565
95 UMF 0.411765 0.833333
96 UC5 0.411111 0.875
97 2GW 0.407407 0.876712
98 CDC 0.405941 0.759036
99 DU 0.402299 0.873239
100 C 0.402299 0.901408
101 C5P 0.402299 0.901408
102 UMP 0.402299 0.873239
103 CAR 0.402299 0.901408
104 CDM 0.401961 0.820513
105 91P 0.401709 0.783133
106 2TU 0.4 0.753425
107 CNU 0.4 0.901408
Similar Ligands (3D)
Ligand no: 1; Ligand: UNP; Similar ligands found: 4
No: Ligand Similarity coefficient
1 ANP 0.9314
2 DCP 0.8939
3 ATP 0.8786
4 ACP 0.8752
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AAQ; Ligand: ARU; 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: 3aaq.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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