Receptor
PDB id Resolution Class Description Source Keywords
4BRL 1.6 Å EC: 3.6.1.5 LEGIONELLA PNEUMOPHILA NTPDASE1 CRYSTAL FORM III (CLOSED) IN WITH TRANSITION STATE MIMIC GUANOSINE 5'-PHOSPHOVANADATE 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:1397;
A:1398;
B:1395;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GMV A:1395;
B:1396;
Valid;
Valid;
none;
none;
submit data
481.184 C10 H17 N5 O12 P V c1nc2...
MG B:1397;
A:1396;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
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: GMV; Similar ligands found: 114
No: Ligand ECFP6 Tc MDL keys Tc
1 GMV 1 1
2 GP3 0.802469 0.948718
3 GDP 0.792683 0.973684
4 GNH 0.783133 0.961039
5 5GP 0.775 0.960526
6 G 0.775 0.960526
7 GSP 0.767442 0.925
8 GTP 0.764706 0.973684
9 G1R 0.755814 0.961039
10 GCP 0.755814 0.948718
11 GNP 0.747126 0.948718
12 9GM 0.747126 0.948718
13 GP2 0.729412 0.936709
14 G2R 0.706522 0.936709
15 GPG 0.698925 0.936709
16 GAV 0.692308 0.936709
17 G2P 0.688889 0.936709
18 ALF 5GP 0.685393 0.890244
19 GFB 0.680412 0.936709
20 GDR 0.680412 0.936709
21 YGP 0.677083 0.879518
22 GDD 0.670103 0.936709
23 GDC 0.670103 0.936709
24 Y9Z 0.670103 0.880952
25 GKE 0.670103 0.936709
26 GTG 0.663265 0.91358
27 G3A 0.656566 0.948718
28 6CK 0.656566 0.91358
29 GDX 0.653465 0.948718
30 G5P 0.65 0.948718
31 GKD 0.643564 0.936709
32 JB2 0.643564 0.936709
33 GDP ALF 0.642105 0.890244
34 ALF GDP 0.642105 0.890244
35 GDP AF3 0.642105 0.890244
36 GMP 0.6375 0.857143
37 GPD 0.637255 0.902439
38 JB3 0.607477 0.925
39 U2G 0.601852 0.91358
40 NGD 0.601852 0.936709
41 FEG 0.601852 0.858824
42 G G 0.598039 0.924051
43 ZGP 0.59633 0.848837
44 CG2 0.590909 0.91358
45 GDP 7MG 0.586538 0.888889
46 2MD 0.585586 0.870588
47 CAG 0.584071 0.860465
48 MGD 0.584071 0.870588
49 G3D 0.583333 0.960526
50 MD1 0.577586 0.870588
51 3GP 0.573034 0.922078
52 G4P 0.571429 0.960526
53 0O2 0.564356 0.960526
54 FE9 0.555556 0.778947
55 TPG 0.554622 0.822222
56 PGD 0.550847 0.902439
57 DBG 0.541667 0.925
58 2GP 0.538462 0.935065
59 50T 0.537634 0.909091
60 GCP G 0.528846 0.897436
61 A G 0.525862 0.911392
62 U A G G 0.521368 0.911392
63 GH3 0.514852 0.948052
64 G A A A 0.512821 0.9
65 GPX 0.504854 0.922078
66 PGD O 0.5 0.831461
67 G4M 0.5 0.860465
68 DGI 0.5 0.9
69 DGT 0.49505 0.9
70 IDP 0.494845 0.947368
71 P2G 0.494737 0.860759
72 G1R G1R 0.491935 0.901235
73 BGO 0.491379 0.901235
74 P1G 0.484536 0.85
75 DGP 0.484211 0.8875
76 DG 0.484211 0.8875
77 GGM 0.478992 0.879518
78 AKW 0.478632 0.869048
79 R5I 0.475248 0.922078
80 R7I 0.475248 0.922078
81 G U 0.474576 0.878049
82 IMP 0.473684 0.934211
83 G1G 0.471545 0.902439
84 GPC 0.467213 0.858824
85 G C 0.466667 0.878049
86 MGP 0.460784 0.936709
87 6G0 0.456311 0.936709
88 G7M 0.453608 0.924051
89 G G G RPC 0.442623 0.853659
90 APC G U 0.44 0.864198
91 SGP 0.434343 0.807229
92 G G G C 0.433071 0.890244
93 35G 0.431373 0.909091
94 C2E 0.431373 0.897436
95 PCG 0.431373 0.909091
96 G2Q 0.431193 0.936709
97 GTA 0.431034 0.91358
98 A G C C 0.429688 0.888889
99 5GP 5GP 0.427184 0.860759
100 G C C C 0.416667 0.901235
101 G U34 0.414634 0.86747
102 A2D 0.412371 0.871795
103 DG DG 0.410714 0.845238
104 AT4 0.41 0.8625
105 UCG 0.409091 0.888889
106 ADX 0.405941 0.790698
107 CA0 0.405941 0.873418
108 BA3 0.40404 0.871795
109 A G U 0.4 0.86747
110 ADP 0.4 0.896104
111 AP5 0.4 0.871795
112 ANP 0.4 0.873418
113 MGQ 0.4 0.9125
114 B4P 0.4 0.871795
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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