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: 118
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 G 0.775 0.960526
6 5GP 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 GDR 0.680412 0.936709
20 GFB 0.680412 0.936709
21 YGP 0.677083 0.879518
22 GKE 0.670103 0.936709
23 GDC 0.670103 0.936709
24 Y9Z 0.670103 0.880952
25 GDD 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 KB7 0.608696 0.807229
39 JB3 0.607477 0.925
40 FEG 0.601852 0.858824
41 U2G 0.601852 0.91358
42 NGD 0.601852 0.936709
43 G G 0.598039 0.924051
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 GCP G 0.528846 0.897436
64 A G 0.525862 0.911392
65 U A G G 0.521368 0.911392
66 GH3 0.514852 0.948052
67 G A A A 0.512821 0.9
68 GPX 0.504854 0.922078
69 G4M 0.5 0.860465
70 PGD O 0.5 0.831461
71 DGI 0.5 0.9
72 DGT 0.49505 0.9
73 IDP 0.494845 0.947368
74 P2G 0.494737 0.860759
75 G1R G1R 0.491935 0.901235
76 BGO 0.491379 0.901235
77 P1G 0.484536 0.85
78 DGP 0.484211 0.8875
79 DG 0.484211 0.8875
80 GGM 0.478992 0.879518
81 AKW 0.478632 0.869048
82 R7I 0.475248 0.922078
83 R5I 0.475248 0.922078
84 G U 0.474576 0.878049
85 IMP 0.473684 0.934211
86 G1G 0.471545 0.902439
87 GPC 0.467213 0.858824
88 G C 0.466667 0.878049
89 MGP 0.460784 0.936709
90 6G0 0.456311 0.936709
91 G7M 0.453608 0.924051
92 G G G RPC 0.442623 0.853659
93 APC G U 0.44 0.864198
94 SGP 0.434343 0.807229
95 G G G C 0.433071 0.890244
96 35G 0.431373 0.909091
97 PCG 0.431373 0.909091
98 C2E 0.431373 0.897436
99 G2Q 0.431193 0.936709
100 GTA 0.431034 0.91358
101 A G C C 0.429688 0.888889
102 5GP 5GP 0.427184 0.860759
103 G C C C 0.416667 0.901235
104 G U34 0.414634 0.86747
105 A2D 0.412371 0.871795
106 DG DG 0.410714 0.845238
107 AT4 0.41 0.8625
108 UCG 0.409091 0.888889
109 CA0 0.405941 0.873418
110 ADX 0.405941 0.790698
111 BA3 0.40404 0.871795
112 KG4 0.401961 0.873418
113 ADP 0.4 0.896104
114 MGQ 0.4 0.9125
115 A G U 0.4 0.86747
116 B4P 0.4 0.871795
117 ANP 0.4 0.873418
118 AP5 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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