Receptor
PDB id Resolution Class Description Source Keywords
4BRK 1.5 Å EC: 3.6.1.5 LEGIONELLA PNEUMOPHILA NTPDASE1 N302Y VARIANT CRYSTAL FORM III (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
MES A:1397;
B:1399;
Invalid;
Invalid;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
CL A:1400;
A:1399;
B:1396;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
MG A:1396;
B:1398;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
GOL B:1400;
A:1398;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
UNP A:1395;
B:1397;
Valid;
Valid;
none;
none;
submit data
483.156 C9 H16 N3 O14 P3 C1=CN...
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 4 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 4 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 4 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
Ligand no: 1; Ligand: UNP; Similar ligands found: 102
No: Ligand ECFP6 Tc MDL keys Tc
1 UNP 1 1
2 UDP 0.8 0.970149
3 UTP 0.767123 0.970149
4 2KH 0.710526 1
5 U 0.690141 0.955224
6 U5P 0.690141 0.955224
7 URM 0.686747 0.901408
8 660 0.686747 0.901408
9 44P 0.662162 0.928571
10 UPP 0.654762 0.914286
11 UDH 0.654762 0.842105
12 UPU 0.654321 0.913043
13 GUD 0.647059 0.914286
14 UPG 0.647059 0.914286
15 GDU 0.647059 0.914286
16 UFM 0.647059 0.914286
17 UFG 0.643678 0.864865
18 UDP UDP 0.636364 0.911765
19 UGA 0.629214 0.927536
20 UGB 0.629214 0.927536
21 UAD 0.625 0.914286
22 UPF 0.625 0.864865
23 UDX 0.625 0.914286
24 U2F 0.625 0.864865
25 USQ 0.611111 0.8
26 G3N 0.604396 0.888889
27 HP7 0.604167 0.914286
28 3UC 0.597826 0.864865
29 UDM 0.595745 0.888889
30 UD1 0.583333 0.901408
31 UD2 0.583333 0.901408
32 MJZ 0.581633 0.888889
33 UD4 0.575758 0.888889
34 F5P 0.575758 0.888889
35 UD7 0.571429 0.901408
36 12V 0.56 0.876712
37 F5G 0.56 0.901408
38 HWU 0.56 0.876712
39 Y6W 0.549451 0.864865
40 URI 0.549296 0.838235
41 UDZ 0.538462 0.88
42 UP5 0.538462 0.831169
43 IUG 0.533981 0.835443
44 EPZ 0.528302 0.888889
45 EPU 0.523364 0.876712
46 EEB 0.523364 0.876712
47 4TC 0.514019 0.810127
48 U U 0.510638 0.927536
49 CJB 0.506667 0.797101
50 CDP 0.488372 0.915493
51 U3P 0.4875 0.911765
52 UA3 0.4875 0.911765
53 UMA 0.486957 0.888889
54 CSV 0.485149 0.828947
55 CSQ 0.485149 0.828947
56 U22 0.475 0.771084
57 5GW 0.473118 0.915493
58 HF4 0.47191 0.915493
59 CTP 0.47191 0.915493
60 2QR 0.467213 0.802469
61 DUN 0.465909 0.915493
62 U21 0.46281 0.790123
63 U20 0.46281 0.790123
64 DUD 0.45977 0.887324
65 PUP 0.459184 0.887324
66 U4S 0.457831 0.733333
67 DUT 0.455556 0.887324
68 U2P 0.451219 0.926471
69 U3S 0.447059 0.733333
70 U2S 0.447059 0.746667
71 UD0 0.446154 0.822785
72 4RA 0.44186 0.833333
73 5FU 0.440476 0.888889
74 4GW 0.44 0.890411
75 7XL 0.43617 0.864865
76 U1S 0.43617 0.730769
77 G U 0.434783 0.768293
78 DUP 0.434783 0.915493
79 DKX 0.432099 0.726027
80 5BU 0.430233 0.888889
81 A U 0.429825 0.78481
82 UAG 0.427481 0.842105
83 C5G 0.425743 0.864865
84 UUA 0.423077 0.75
85 C2G 0.42268 0.876712
86 U U U U 0.418367 0.913043
87 GNP 0.415842 0.810127
88 9GM 0.415842 0.810127
89 UTP U U U 0.414141 0.869565
90 UMF 0.411765 0.833333
91 UC5 0.411111 0.875
92 2GW 0.407407 0.876712
93 CDC 0.405941 0.759036
94 C 0.402299 0.901408
95 C5P 0.402299 0.901408
96 UMP 0.402299 0.873239
97 CAR 0.402299 0.901408
98 DU 0.402299 0.873239
99 CDM 0.401961 0.820513
100 91P 0.401709 0.783133
101 2TU 0.4 0.753425
102 CNU 0.4 0.901408
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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