-->
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: 135
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 AP5 0.526316 0.8375
7 ADP 0.526316 0.860759
8 B4P 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 HEJ 0.510204 0.860759
14 ACP 0.510204 0.839506
15 ATP 0.510204 0.860759
16 APR 0.50505 0.8375
17 5FA 0.50505 0.860759
18 AQP 0.50505 0.860759
19 AR6 0.50505 0.8375
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 SAP 0.5 0.819277
25 AGS 0.5 0.819277
26 ITT 0.5 0.858974
27 CA0 0.5 0.817073
28 ABM 0.494737 0.8375
29 ACQ 0.490196 0.839506
30 PAJ 0.485981 0.811765
31 ADX 0.484848 0.761364
32 1ZZ 0.481818 0.793103
33 50T 0.48 0.82716
34 A 0.478723 0.835443
35 AMP 0.478723 0.835443
36 9X8 0.477064 0.819277
37 OAD 0.477064 0.839506
38 8QN 0.476636 0.82716
39 6YZ 0.47619 0.839506
40 SRP 0.47619 0.785714
41 LAD 0.472727 0.770115
42 4AD 0.472222 0.797619
43 3OD 0.468468 0.839506
44 PTJ 0.468468 0.821429
45 A22 0.46729 0.85
46 IMO 0.463918 0.846154
47 WAQ 0.459459 0.767442
48 A3R 0.458716 0.809524
49 ADQ 0.458716 0.817073
50 AMO 0.458716 0.807229
51 A1R 0.458716 0.809524
52 OMR 0.458333 0.804598
53 ME8 0.455357 0.793103
54 AP2 0.454545 0.829268
55 00A 0.454545 0.809524
56 A12 0.454545 0.829268
57 YLP 0.453782 0.775281
58 OOB 0.449541 0.804878
59 T99 0.447619 0.829268
60 6IA 0.447619 0.833333
61 TAT 0.447619 0.829268
62 APC 0.446602 0.829268
63 PR8 0.446429 0.761364
64 B5V 0.446429 0.785714
65 G3A 0.444444 0.8
66 B5M 0.443478 0.797619
67 6AD 0.443396 0.811765
68 SRA 0.443299 0.795181
69 YLB 0.442623 0.775281
70 NB8 0.442478 0.77907
71 TXA 0.442478 0.829268
72 ADP PO3 0.442308 0.8125
73 48N 0.441667 0.8
74 DLL 0.441441 0.804878
75 AHX 0.441441 0.77907
76 AU1 0.441176 0.839506
77 G5P 0.440678 0.8
78 XAH 0.439655 0.752809
79 26A 0.43956 0.7625
80 25L 0.438596 0.85
81 6C6 0.438095 0.785714
82 6V0 0.438017 0.8
83 3UK 0.4375 0.795181
84 GTA 0.436975 0.793103
85 25A 0.436364 0.8375
86 9SN 0.434783 0.8
87 TXE 0.434426 0.809524
88 GAP 0.433962 0.795181
89 B5Y 0.431034 0.797619
90 YAP 0.431034 0.776471
91 FA5 0.431034 0.785714
92 FYA 0.429825 0.783133
93 RBY 0.428571 0.807229
94 4UU 0.428571 0.776471
95 AYB 0.428571 0.766667
96 ADV 0.428571 0.807229
97 MAP 0.427273 0.819277
98 NAI 0.42623 0.788235
99 UP5 0.42623 0.797619
100 MYR AMP 0.426087 0.772727
101 2SA 0.425926 0.829268
102 F2R 0.425197 0.775281
103 DQV 0.425 0.82716
104 HFD 0.424528 0.864198
105 4UV 0.423729 0.776471
106 9ZA 0.423423 0.831325
107 9ZD 0.423423 0.831325
108 ADP VO4 0.422018 0.804878
109 VO4 ADP 0.422018 0.804878
110 AP0 0.419355 0.821429
111 YLC 0.419355 0.772727
112 4TC 0.419355 0.77907
113 SON 0.417476 0.807229
114 GA7 0.416667 0.807229
115 AFH 0.416667 0.811765
116 A4P 0.416 0.758242
117 N6P 0.415929 0.833333
118 TXD 0.414634 0.831325
119 NXX 0.414634 0.807229
120 DND 0.414634 0.807229
121 4UW 0.414634 0.770115
122 NAX 0.414634 0.761364
123 DAL AMP 0.414414 0.804878
124 ALF ADP 0.412844 0.797619
125 ADP ALF 0.412844 0.797619
126 TYM 0.41129 0.785714
127 COD 0.410853 0.769231
128 6K6 0.410714 0.848101
129 LAQ 0.409836 0.733333
130 139 0.409449 0.761364
131 T5A 0.409449 0.755556
132 CNA 0.40625 0.807229
133 TAD 0.401639 0.770115
134 EAD 0.40146 0.802326
135 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: 169
This union binding pocket(no: 1) in the query (biounit: 3aaq.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 3KP6 SAL None
2 4CP8 MLI 1.13314
3 5O22 C3R 1.38408
4 4GNI ATP 1.41643
5 4XDA ADP 1.61812
6 5SXS NIZ 1.69972
7 1SJD NPG 1.69972
8 6ASY ATP 1.69972
9 2OFW ADX 1.92308
10 2BUP ADP 1.983
11 2BUP ATP 1.983
12 4MO4 ACP 1.983
13 5FPE 3TR 1.983
14 4WZ6 ATP 2.06897
15 3EXS 5RP 2.26244
16 6APL C5P 2.26629
17 5HTX ADP 2.26629
18 4L9Z OXL 2.35988
19 1M7G AV2 2.36967
20 1RYO OXL 2.44648
21 4BGB ADP 2.46154
22 2QXL ATP 2.54958
23 4YJ1 ADP 2.54958
24 2AWN ADP 2.54958
25 3QFU ADP 2.54958
26 5LY3 ADP 2.54958
27 4CZG ADP 2.58621
28 4CZG QH3 2.58621
29 2PZE ATP 2.62009
30 4EHQ GBL 2.7027
31 3G4Q MCH 2.73973
32 5XQL C2E 2.74914
33 2O1V ADP 2.83286
34 1NW4 IMH 2.89855
35 5DG2 GAL GLC 2.96296
36 4DE2 DN3 3.04183
37 4DE3 DN8 3.04183
38 2YMZ LAT 3.07692
39 5EOU ATP 3.11615
40 1IGW PYR 3.11615
41 4UP3 NDP 3.18471
42 3NHB ADP 3.26797
43 1YYE 196 3.35821
44 4RUS NAG 3.36134
45 3TDC 0EU 3.39943
46 5EXW 7DT 3.39943
47 5OBU ANP 3.39943
48 5OBY ANP 3.39943
49 6EOF ADP 3.39943
50 5FXD H7Y 3.39943
51 3IT6 ORN 3.51759
52 5CSS G3P 3.53982
53 5HV7 RBL 3.68272
54 3WQT ANP 3.68272
55 4GYS MLI 3.68272
56 6E1Q CFA 3.68272
57 3VSV XYP 3.68272
58 1ZEI CRS 3.77358
59 1G55 SAH 3.79009
60 3ACC 5GP 3.8674
61 4CBU ATP 3.93701
62 4CBX ATP 3.96601
63 3CIP ATP 3.96601
64 4TVD BGC 3.96601
65 4EFH ADP 3.96601
66 5OSW DIU 3.96601
67 1K0E TRP 3.96601
68 2E2P ADP 4.01338
69 3BFV ADP 4.05904
70 3E3U NVC 4.06091
71 2EB5 OXL 4.11985
72 2YCH ATP 4.24929
73 4B1W ATP 4.24929
74 5YPU ATP 4.24929
75 3MN5 ATP 4.24929
76 4PKG ATP 4.24929
77 4PL8 ATP 4.24929
78 3U9Z ADP 4.24929
79 4B1V ATP 4.24929
80 2FF6 ATP 4.24929
81 4B1X ATP 4.24929
82 2FF3 ATP 4.24929
83 1SQK ADP 4.24929
84 2GKS ADP 4.24929
85 2YIP YIO 4.34783
86 2O66 FLC 4.44444
87 3WXL ADP 4.53258
88 4A2B AGS 4.53258
89 4A2A ATP 4.53258
90 4Z94 ATP 4.60123
91 4PKI ATP 4.62963
92 4B9Q ATP 4.81586
93 5N26 CPT 4.94506
94 5W7B MYR 4.96454
95 4JNE ATP 5.09915
96 1KXP ATP 5.09915
97 1J78 OLA 5.09915
98 4ZLU 4PW 5.09915
99 4ZLU ADP 5.09915
100 1A78 TDG 5.22388
101 3P7G MAN 5.47945
102 6EWZ APC 5.48523
103 5ZZA ATP 5.78512
104 1C1L GAL BGC 5.83942
105 3O01 DXC 5.84416
106 2VWA PTY 5.94059
107 5LX9 OLB 5.94901
108 3CTL S6P 6.06061
109 5TH5 MET 6.08365
110 4IVN BMX 6.11511
111 3LDQ 3P1 6.14035
112 3SAO DBH 6.25
113 4FE2 ADP 6.27451
114 4USI ATP 6.49351
115 3WMX THR 6.51558
116 2NUO BGC 6.55738
117 2NU5 NAG 6.55738
118 2GUD BMA 6.55738
119 2GUD MAN 6.55738
120 2HYR BGC GLC 6.55738
121 2GUC MAN 6.55738
122 5ZZB ATP 6.61765
123 3WUD GLC GAL 6.61765
124 3MN6 ATP 6.79887
125 3MN7 ATP 6.79887
126 3MN9 ATP 6.79887
127 1YAG ATP 7.08215
128 4HDK 13X 7.47126
129 3U4L ATP 7.85714
130 2PAV ATP 7.91367
131 3NOJ PYR 7.98319
132 1U25 IHS 8.01187
133 2D0O ADP 8.2153
134 3B5J 12D 8.64198
135 2UYT ADP 8.78187
136 2UYT LRH 8.78187
137 5YEE ATP 8.82353
138 6BVM EBV 8.98204
139 2Q97 ATP 9.30233
140 43CA NPO 9.40171
141 5ZI9 FLC 9.61539
142 5LJW ANP 9.79827
143 3VV1 GAL FUC 10
144 2VOH CIT 10.1911
145 2D1K ATP 10.3846
146 2A3Z ATP 10.3846
147 2A42 ATP 10.3846
148 4JLS 3ZE 10.5263
149 2WOR 2AN 11
150 5C9J DAO 11.1111
151 1YRO UDP 11.3821
152 2PBD ATP 11.6279
153 2QWO ADP 11.9565
154 3VY6 BGC BGC 12.0567
155 3WUR O4B 12.2807
156 4EHU ANP 12.6812
157 3SJH ATP 12.963
158 5BWD FUM 13.3333
159 2Y69 CHD 13.5135
160 3ZXE PGZ 13.5338
161 4A59 AMP 13.5977
162 5Z84 CHD 13.6986
163 6MDE MEV 17.8218
164 2A40 ATP 21.875
165 2V51 ATP 21.875
166 2ZGY GDP 23.125
167 4A62 ANP 23.125
168 1LNX URI 23.4568
169 6GNO XDI 23.7037
APoc FAQ
Feedback