Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARU A:1;
 Valid;
 none;
 Ki = 0.5 mM
719.107 C15 H24 Br2 N5 O12 P3 CCN(C...
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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: ARU; Similar ligands found: 153
No: Ligand ECFP6 Tc MDL keys Tc
1 ARU 1 1
2 ATF 0.555556 0.875
3 A2D 0.543478 0.8375
4 BA3 0.531915 0.8375
5 M33 0.53125 0.85
6 B4P 0.526316 0.8375
7 ADP 0.526316 0.860759
8 AP5 0.526316 0.8375
9 BIS 0.523364 0.853659
10 AN2 0.520833 0.85
11 AT4 0.520833 0.829268
12 PRX 0.520408 0.817073
13 ATP 0.510204 0.860759
14 ACP 0.510204 0.839506
15 HEJ 0.510204 0.860759
16 APR 0.50505 0.8375
17 AQP 0.50505 0.860759
18 AR6 0.50505 0.8375
19 5FA 0.50505 0.860759
20 ANP 0.504951 0.839506
21 5SV 0.504762 0.8
22 8LE 0.5 0.819277
23 ITT 0.5 0.858974
24 5AL 0.5 0.82716
25 CA0 0.5 0.817073
26 AD9 0.5 0.839506
27 AGS 0.5 0.819277
28 KG4 0.494949 0.817073
29 ABM 0.494737 0.8375
30 45A 0.494737 0.8375
31 8LH 0.490385 0.807229
32 ACQ 0.490196 0.839506
33 PAJ 0.485981 0.811765
34 ADX 0.484848 0.761364
35 1ZZ 0.481818 0.793103
36 50T 0.48 0.82716
37 A 0.478723 0.835443
38 AMP 0.478723 0.835443
39 OAD 0.477064 0.839506
40 9X8 0.477064 0.819277
41 8QN 0.476636 0.82716
42 SRP 0.47619 0.785714
43 6YZ 0.47619 0.839506
44 6MZ 0.474227 0.848101
45 LAD 0.472727 0.770115
46 4AD 0.472222 0.797619
47 HQG 0.471698 0.85
48 NO7 0.471698 0.851852
49 3OD 0.468468 0.839506
50 PTJ 0.468468 0.821429
51 A22 0.46729 0.85
52 8LQ 0.46729 0.807229
53 QA7 0.46729 0.819277
54 IMO 0.463918 0.846154
55 OZV 0.462963 0.8375
56 ADP MG 0.46 0.8125
57 ADP BEF 0.46 0.8125
58 WAQ 0.459459 0.767442
59 A1R 0.458716 0.809524
60 A3R 0.458716 0.809524
61 AMO 0.458716 0.807229
62 ADQ 0.458716 0.817073
63 OMR 0.458333 0.804598
64 AMP MG 0.458333 0.8
65 KMQ 0.45614 0.851852
66 ME8 0.455357 0.793103
67 L3W 0.454545 0.807229
68 AP2 0.454545 0.829268
69 JNT 0.454545 0.817073
70 A12 0.454545 0.829268
71 00A 0.454545 0.809524
72 YLP 0.453782 0.775281
73 OOB 0.449541 0.804878
74 6IA 0.447619 0.833333
75 T99 0.447619 0.829268
76 TAT 0.447619 0.829268
77 APC 0.446602 0.829268
78 PR8 0.446429 0.761364
79 B5V 0.446429 0.785714
80 G3A 0.444444 0.8
81 B5M 0.443478 0.797619
82 6AD 0.443396 0.811765
83 SRA 0.443299 0.795181
84 YLB 0.442623 0.775281
85 NB8 0.442478 0.77907
86 TXA 0.442478 0.829268
87 ADP PO3 0.442308 0.8125
88 ATP MG 0.442308 0.8125
89 48N 0.441667 0.8
90 AHX 0.441441 0.77907
91 DLL 0.441441 0.804878
92 AU1 0.441176 0.839506
93 G5P 0.440678 0.8
94 XAH 0.439655 0.752809
95 26A 0.43956 0.7625
96 25L 0.438596 0.85
97 6C6 0.438095 0.785714
98 6V0 0.438017 0.8
99 3UK 0.4375 0.795181
100 GTA 0.436975 0.793103
101 25A 0.436364 0.8375
102 9SN 0.434783 0.8
103 TXE 0.434426 0.809524
104 GAP 0.433962 0.795181
105 FA5 0.431034 0.785714
106 B5Y 0.431034 0.797619
107 V2G 0.429907 0.8
108 FYA 0.429825 0.783133
109 AYB 0.428571 0.766667
110 4UU 0.428571 0.776471
111 APC MG 0.428571 0.792683
112 RBY 0.428571 0.807229
113 ADV 0.428571 0.807229
114 MAP 0.427273 0.819277
115 UP5 0.42623 0.797619
116 NAI 0.42623 0.788235
117 MYR AMP 0.426087 0.772727
118 ANP MG 0.425926 0.804878
119 2SA 0.425926 0.829268
120 F2R 0.425197 0.775281
121 DQV 0.425 0.82716
122 BEF ADP 0.424528 0.792683
123 HFD 0.424528 0.864198
124 JSQ 0.424528 0.864198
125 4UV 0.423729 0.776471
126 9ZA 0.423423 0.831325
127 9ZD 0.423423 0.831325
128 4TC 0.419355 0.77907
129 YLC 0.419355 0.772727
130 AP0 0.419355 0.821429
131 SON 0.417476 0.807229
132 AFH 0.416667 0.811765
133 GA7 0.416667 0.807229
134 A4P 0.416 0.758242
135 N6P 0.415929 0.833333
136 NAX 0.414634 0.761364
137 4UW 0.414634 0.770115
138 DND 0.414634 0.807229
139 TXD 0.414634 0.831325
140 DAL AMP 0.414414 0.804878
141 ALF ADP 0.412844 0.797619
142 VO4 ADP 0.412844 0.817073
143 TYM 0.41129 0.785714
144 COD 0.410853 0.769231
145 6K6 0.410714 0.848101
146 LAQ 0.409836 0.733333
147 139 0.409449 0.761364
148 T5A 0.409449 0.755556
149 CNA 0.40625 0.807229
150 K2R 0.405172 0.804878
151 TAD 0.401639 0.770115
152 EAD 0.40146 0.802326
153 PGS 0.4 0.788235
Similar Ligands (3D)
Ligand no: 1; Ligand: ARU; Similar ligands found: 0
No: Ligand Similarity coefficient
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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