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...
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: ARU; Similar ligands found: 148
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 AP5 0.526316 0.8375
8 ADP 0.526316 0.860759
9 BIS 0.523364 0.853659
10 AT4 0.520833 0.829268
11 AN2 0.520833 0.85
12 PRX 0.520408 0.817073
13 HEJ 0.510204 0.860759
14 ACP 0.510204 0.839506
15 ATP 0.510204 0.860759
16 APR 0.50505 0.8375
17 AR6 0.50505 0.8375
18 5FA 0.50505 0.860759
19 AQP 0.50505 0.860759
20 ANP 0.504951 0.839506
21 5SV 0.504762 0.8
22 5AL 0.5 0.82716
23 AD9 0.5 0.839506
24 CA0 0.5 0.817073
25 ITT 0.5 0.858974
26 SAP 0.5 0.819277
27 AGS 0.5 0.819277
28 8LE 0.5 0.819277
29 KG4 0.494949 0.817073
30 ABM 0.494737 0.8375
31 45A 0.494737 0.8375
32 8LH 0.490385 0.807229
33 ACQ 0.490196 0.839506
34 PAJ 0.485981 0.811765
35 ADX 0.484848 0.761364
36 1ZZ 0.481818 0.793103
37 50T 0.48 0.82716
38 A 0.478723 0.835443
39 AMP 0.478723 0.835443
40 9X8 0.477064 0.819277
41 OAD 0.477064 0.839506
42 8QN 0.476636 0.82716
43 6YZ 0.47619 0.839506
44 SRP 0.47619 0.785714
45 6MZ 0.474227 0.848101
46 LAD 0.472727 0.770115
47 4AD 0.472222 0.797619
48 NO7 0.471698 0.851852
49 HQG 0.471698 0.85
50 3OD 0.468468 0.839506
51 PTJ 0.468468 0.821429
52 A22 0.46729 0.85
53 8LQ 0.46729 0.807229
54 IMO 0.463918 0.846154
55 OZV 0.462963 0.8375
56 ADP MG 0.46 0.8125
57 WAQ 0.459459 0.767442
58 ADQ 0.458716 0.817073
59 A1R 0.458716 0.809524
60 AMO 0.458716 0.807229
61 A3R 0.458716 0.809524
62 OMR 0.458333 0.804598
63 ME8 0.455357 0.793103
64 A12 0.454545 0.829268
65 00A 0.454545 0.809524
66 AP2 0.454545 0.829268
67 YLP 0.453782 0.775281
68 OOB 0.449541 0.804878
69 TAT 0.447619 0.829268
70 T99 0.447619 0.829268
71 6IA 0.447619 0.833333
72 APC 0.446602 0.829268
73 B5V 0.446429 0.785714
74 PR8 0.446429 0.761364
75 G3A 0.444444 0.8
76 B5M 0.443478 0.797619
77 6AD 0.443396 0.811765
78 SRA 0.443299 0.795181
79 YLB 0.442623 0.775281
80 NB8 0.442478 0.77907
81 TXA 0.442478 0.829268
82 ADP PO3 0.442308 0.8125
83 ATP MG 0.442308 0.8125
84 48N 0.441667 0.8
85 DLL 0.441441 0.804878
86 AHX 0.441441 0.77907
87 AU1 0.441176 0.839506
88 G5P 0.440678 0.8
89 XAH 0.439655 0.752809
90 26A 0.43956 0.7625
91 25L 0.438596 0.85
92 6C6 0.438095 0.785714
93 6V0 0.438017 0.8
94 3UK 0.4375 0.795181
95 GTA 0.436975 0.793103
96 25A 0.436364 0.8375
97 9SN 0.434783 0.8
98 TXE 0.434426 0.809524
99 GAP 0.433962 0.795181
100 FA5 0.431034 0.785714
101 YAP 0.431034 0.776471
102 B5Y 0.431034 0.797619
103 FYA 0.429825 0.783133
104 APC MG 0.428571 0.792683
105 AYB 0.428571 0.766667
106 4UU 0.428571 0.776471
107 RBY 0.428571 0.807229
108 ADV 0.428571 0.807229
109 MAP 0.427273 0.819277
110 NAI 0.42623 0.788235
111 UP5 0.42623 0.797619
112 MYR AMP 0.426087 0.772727
113 2SA 0.425926 0.829268
114 F2R 0.425197 0.775281
115 DQV 0.425 0.82716
116 JSQ 0.424528 0.864198
117 HFD 0.424528 0.864198
118 4UV 0.423729 0.776471
119 9ZD 0.423423 0.831325
120 9ZA 0.423423 0.831325
121 VO4 ADP 0.422018 0.804878
122 ADP VO4 0.422018 0.804878
123 AP0 0.419355 0.821429
124 YLC 0.419355 0.772727
125 4TC 0.419355 0.77907
126 SON 0.417476 0.807229
127 AFH 0.416667 0.811765
128 GA7 0.416667 0.807229
129 A4P 0.416 0.758242
130 N6P 0.415929 0.833333
131 NXX 0.414634 0.807229
132 DND 0.414634 0.807229
133 4UW 0.414634 0.770115
134 NAX 0.414634 0.761364
135 TXD 0.414634 0.831325
136 DAL AMP 0.414414 0.804878
137 ADP ALF 0.412844 0.797619
138 ALF ADP 0.412844 0.797619
139 TYM 0.41129 0.785714
140 COD 0.410853 0.769231
141 6K6 0.410714 0.848101
142 LAQ 0.409836 0.733333
143 T5A 0.409449 0.755556
144 139 0.409449 0.761364
145 CNA 0.40625 0.807229
146 TAD 0.401639 0.770115
147 EAD 0.40146 0.802326
148 PGS 0.4 0.788235
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
APoc FAQ
Feedback