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 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: GMV; Similar ligands found: 110
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 9GM 0.747126 0.948718
12 GNP 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 GTP MG 0.688889 0.935065
18 G2P 0.688889 0.936709
19 ALF 5GP 0.685393 0.890244
20 GFB 0.680412 0.936709
21 GDR 0.680412 0.936709
22 GDP BEF 0.677778 0.935897
23 YGP 0.677083 0.879518
24 GDC 0.670103 0.936709
25 GKE 0.670103 0.936709
26 Y9Z 0.670103 0.880952
27 GDD 0.670103 0.936709
28 GTG 0.663265 0.91358
29 G3A 0.656566 0.948718
30 6CK 0.656566 0.91358
31 GDX 0.653465 0.948718
32 G5P 0.65 0.948718
33 JB2 0.643564 0.936709
34 GKD 0.643564 0.936709
35 GDP AF3 0.642105 0.890244
36 GDP ALF 0.642105 0.890244
37 GMP 0.6375 0.857143
38 GPD 0.637255 0.902439
39 KB7 0.608696 0.807229
40 JB3 0.607477 0.925
41 NGD 0.601852 0.936709
42 FEG 0.601852 0.858824
43 U2G 0.601852 0.91358
44 ZGP 0.59633 0.848837
45 CG2 0.590909 0.91358
46 GDP 7MG 0.586538 0.888889
47 2MD 0.585586 0.870588
48 CAG 0.584071 0.860465
49 MGD 0.584071 0.870588
50 G3D 0.583333 0.960526
51 KBD 0.58 0.807229
52 MD1 0.577586 0.870588
53 3GP 0.573034 0.922078
54 KBJ 0.572816 0.77907
55 G4P 0.571429 0.960526
56 0O2 0.564356 0.960526
57 FE9 0.555556 0.778947
58 TPG 0.554622 0.822222
59 PGD 0.550847 0.902439
60 DBG 0.541667 0.925
61 2GP 0.538462 0.935065
62 50T 0.537634 0.909091
63 I2C FE2 CMO CMO 0.516667 0.811111
64 GH3 0.514852 0.948052
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 DG 0.484211 0.8875
76 DGP 0.484211 0.8875
77 QBQ 0.48 0.960526
78 GGM 0.478992 0.879518
79 AKW 0.478632 0.869048
80 R7I 0.475248 0.922078
81 R5I 0.475248 0.922078
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 SGP 0.434343 0.807229
90 PCG 0.431373 0.909091
91 C2E 0.431373 0.897436
92 35G 0.431373 0.909091
93 G2Q 0.431193 0.936709
94 GTA 0.431034 0.91358
95 CZF 0.427184 0.909091
96 5GP 5GP 0.427184 0.860759
97 APC G U 0.418605 0.864198
98 A2D 0.412371 0.871795
99 AT4 0.41 0.8625
100 UCG 0.409091 0.888889
101 CA0 0.405941 0.873418
102 ADX 0.405941 0.790698
103 BA3 0.40404 0.871795
104 NYZ 0.403846 0.9125
105 KG4 0.401961 0.873418
106 AP5 0.4 0.871795
107 ADP 0.4 0.896104
108 B4P 0.4 0.871795
109 MGQ 0.4 0.9125
110 ANP 0.4 0.873418
Similar Ligands (3D)
Ligand no: 1; Ligand: GMV; Similar ligands found: 2
No: Ligand Similarity coefficient
1 AU1 0.8834
2 A5D 0.8572
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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