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: 126
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 AN2 0.520833 0.85
11 PRX 0.520408 0.817073
12 ACP 0.510204 0.839506
13 ATP 0.510204 0.860759
14 AR6 0.50505 0.8375
15 APR 0.50505 0.8375
16 5FA 0.50505 0.860759
17 AQP 0.50505 0.860759
18 ANP 0.504951 0.839506
19 5SV 0.504762 0.8
20 5AL 0.5 0.82716
21 SAP 0.5 0.819277
22 AD9 0.5 0.839506
23 AGS 0.5 0.819277
24 ITT 0.5 0.858974
25 CA0 0.5 0.817073
26 ABM 0.494737 0.8375
27 ACQ 0.490196 0.839506
28 PAJ 0.485981 0.811765
29 ADX 0.484848 0.761364
30 1ZZ 0.481818 0.793103
31 50T 0.48 0.82716
32 AMP 0.478723 0.835443
33 A 0.478723 0.835443
34 OAD 0.477064 0.839506
35 8QN 0.476636 0.82716
36 SRP 0.47619 0.785714
37 LAD 0.472727 0.770115
38 4AD 0.472222 0.797619
39 PTJ 0.468468 0.821429
40 3OD 0.468468 0.839506
41 A22 0.46729 0.85
42 IMO 0.463918 0.846154
43 WAQ 0.459459 0.767442
44 A1R 0.458716 0.809524
45 AMO 0.458716 0.807229
46 ADQ 0.458716 0.817073
47 OMR 0.458333 0.804598
48 ADP MG 0.455446 0.783133
49 ME8 0.455357 0.793103
50 00A 0.454545 0.809524
51 AP2 0.454545 0.829268
52 A12 0.454545 0.829268
53 YLP 0.453782 0.775281
54 AMP MG 0.453608 0.771084
55 BEF ADP 0.45098 0.785714
56 ADP BEF 0.45098 0.785714
57 OOB 0.449541 0.804878
58 TAT 0.447619 0.829268
59 6IA 0.447619 0.833333
60 APC 0.446602 0.829268
61 PR8 0.446429 0.761364
62 G3A 0.444444 0.8
63 6AD 0.443396 0.811765
64 SRA 0.443299 0.795181
65 YLB 0.442623 0.775281
66 NB8 0.442478 0.77907
67 TXA 0.442478 0.829268
68 ADP PO3 0.442308 0.8125
69 48N 0.441667 0.8
70 DLL 0.441441 0.804878
71 AHX 0.441441 0.77907
72 AU1 0.441176 0.839506
73 G5P 0.440678 0.8
74 XAH 0.439655 0.752809
75 26A 0.43956 0.7625
76 25L 0.438596 0.85
77 ATP MG 0.438095 0.783133
78 6C6 0.438095 0.785714
79 6V0 0.438017 0.8
80 3UK 0.4375 0.795181
81 GTA 0.436975 0.793103
82 25A 0.436364 0.8375
83 9SN 0.434783 0.8
84 TXE 0.434426 0.809524
85 GAP 0.433962 0.795181
86 YAP 0.431034 0.776471
87 FA5 0.431034 0.785714
88 FYA 0.429825 0.783133
89 RBY 0.428571 0.807229
90 AYB 0.428571 0.766667
91 4UU 0.428571 0.776471
92 ADV 0.428571 0.807229
93 MAP 0.427273 0.819277
94 UP5 0.42623 0.797619
95 NAI 0.42623 0.788235
96 MYR AMP 0.426087 0.772727
97 2SA 0.425926 0.829268
98 4UV 0.423729 0.776471
99 ADP VO4 0.422018 0.804878
100 VO4 ADP 0.422018 0.804878
101 ANP MG 0.422018 0.776471
102 YLC 0.419355 0.772727
103 AP0 0.419355 0.821429
104 4TC 0.419355 0.77907
105 SON 0.417476 0.807229
106 AFH 0.416667 0.811765
107 A4P 0.416 0.758242
108 N6P 0.415929 0.833333
109 DND 0.414634 0.807229
110 NAX 0.414634 0.761364
111 4UW 0.414634 0.770115
112 NXX 0.414634 0.807229
113 TXD 0.414634 0.831325
114 DAL AMP 0.414414 0.804878
115 ADP ALF 0.412844 0.797619
116 ALF ADP 0.412844 0.797619
117 TYM 0.41129 0.785714
118 COD 0.410853 0.769231
119 6K6 0.410714 0.848101
120 LAQ 0.409836 0.733333
121 T5A 0.409449 0.755556
122 139 0.409449 0.761364
123 CNA 0.40625 0.807229
124 TAD 0.401639 0.770115
125 EAD 0.40146 0.802326
126 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: 85
This union binding pocket(no: 1) in the query (biounit: 3aaq.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CP8 MLI 0.02755 0.42066 1.13314
2 5SXS NIZ 0.02681 0.42187 1.69972
3 5MPQ BLG 0.02904 0.40649 1.69972
4 2BUP ATP 0.0004781 0.46049 1.983
5 2BUP ADP 0.0004781 0.46049 1.983
6 4MO4 ACP 0.00231 0.4021 1.983
7 4WZ6 ATP 0.03512 0.41495 2.06897
8 3EXS 5RP 0.03729 0.40436 2.26244
9 5HTX ADP 0.0294 0.40976 2.26629
10 1RYO OXL 0.04491 0.4044 2.44648
11 4BGB ADP 0.0323 0.40763 2.46154
12 2QXL ATP 0.0007258 0.4642 2.54958
13 5LY3 ADP 0.009255 0.41724 2.54958
14 2AWN ADP 0.02804 0.41441 2.54958
15 2V7Y ADP 0.01725 0.40775 2.54958
16 4CZG ADP 0.0004296 0.43082 2.58621
17 4CZG QH3 0.0005778 0.42356 2.58621
18 1NW4 IMH 0.01033 0.4377 2.89855
19 5DG2 GAL GLC 0.02322 0.40786 2.96296
20 2Y6P CTP 0.02182 0.41651 2.99145
21 2YMZ LAT 0.01911 0.4142 3.07692
22 5EOU ATP 0.00005004 0.41243 3.11615
23 3NHB ADP 0.02266 0.42553 3.26797
24 5F1X ATP 0.0001057 0.46577 3.39943
25 3TDC 0EU 0.004103 0.43016 3.39943
26 3IT6 ORN 0.03309 0.41692 3.51759
27 3WQT ANP 0.00007233 0.4095 3.68272
28 3VSV XYP 0.0492 0.40153 3.68272
29 1G55 SAH 0.009202 0.41417 3.79009
30 4CBU ATP 0.0008855 0.44558 3.93701
31 4CBX ATP 0.00336 0.43404 3.96601
32 1K0E TRP 0.03854 0.4002 3.96601
33 2E2P ADP 0.008864 0.42869 4.01338
34 3BFV ADP 0.04213 0.40158 4.05904
35 2EB5 OXL 0.03978 0.40889 4.11985
36 2YCH ATP 0.0002299 0.47816 4.24929
37 4B1W ATP 0.000593 0.46022 4.24929
38 4PKG ATP 0.00497 0.42633 4.24929
39 4PL8 ATP 0.005102 0.42581 4.24929
40 3U9Z ADP 0.007263 0.42555 4.24929
41 4B1V ATP 0.004586 0.42462 4.24929
42 2FF6 ATP 0.005739 0.42349 4.24929
43 4B1X ATP 0.005003 0.42293 4.24929
44 1T44 ATP 0.005983 0.42267 4.24929
45 1SQK ADP 0.01609 0.41245 4.24929
46 3WXL ADP 0.0001811 0.54731 4.53258
47 4A2A ATP 0.0009923 0.45805 4.53258
48 4PKI ATP 0.0122 0.4086 4.62963
49 4B9Q ATP 0.003179 0.4317 4.81586
50 1KXP ATP 0.005401 0.42469 5.09915
51 1J78 OLA 0.006992 0.41364 5.09915
52 1A78 TDG 0.04459 0.41036 5.22388
53 3P7G MAN 0.0327 0.41691 5.47945
54 1C1L GAL BGC 0.0428 0.4089 5.83942
55 2VWA PTY 0.02464 0.41778 5.94059
56 3CTL S6P 0.01291 0.40748 6.06061
57 5TH5 MET 0.04064 0.40985 6.08365
58 3LDQ 3P1 0.008292 0.41623 6.14035
59 3SAO DBH 0.04192 0.41791 6.25
60 3WMX THR 0.011 0.45021 6.51558
61 3MN6 ATP 0.0008914 0.45625 6.79887
62 3MN7 ATP 0.001366 0.44441 6.79887
63 3MN9 ATP 0.004934 0.42647 6.79887
64 3U4L ATP 0.001015 0.45375 7.85714
65 2PAV ATP 0.003455 0.40722 7.91367
66 3NOJ PYR 0.01345 0.43282 7.98319
67 2D0O ADP 0.01132 0.42344 8.2153
68 3B5J 12D 0.02616 0.42035 8.64198
69 2UYT ADP 0.004809 0.40167 8.78187
70 2UYT LRH 0.004809 0.40167 8.78187
71 2VOH CIT 0.03203 0.40319 10.1911
72 2D1K ATP 0.003689 0.4322 10.3846
73 2A3Z ATP 0.005436 0.42456 10.3846
74 1YRO UDP 0.004097 0.47557 11.3821
75 2PBD ATP 0.005696 0.42364 11.6279
76 2QWO ADP 0.001249 0.44263 11.9565
77 3VY6 BGC BGC 0.04798 0.4039 12.0567
78 4EHU ANP 0.00009551 0.49044 12.6812
79 4A59 AMP 0.0000001448 0.63172 13.5977
80 2A40 ATP 0.005074 0.42592 21.875
81 2V51 ATP 0.005318 0.42175 21.875
82 4B1Y ATP 0.004736 0.42085 21.875
83 2ZGY GDP 0.00051 0.47545 23.125
84 4A62 ANP 0.001816 0.43902 23.125
85 1SN0 T44 0.03467 0.40256 24.6154
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