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Receptor
PDB id Resolution Class Description Source Keywords
4BRI 1.75 Å EC: 3.6.1.5 LEGIONELLA PNEUMOPHILA NTPDASE1 CRYSTAL FORM II (CLOSED) IN COMPLEX WITH MG UMPPNP 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:1396;
B:1394;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
UNP A:1393;
B:1395;
Valid;
Valid;
none;
none;
submit data
483.156 C9 H16 N3 O14 P3 C1=CN...
MG A:1394;
B:1396;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
MES A:1395;
B:1397;
Invalid;
Invalid;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
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: UNP; Similar ligands found: 102
No: Ligand ECFP6 Tc MDL keys Tc
1 UNP 1 1
2 UDP 0.8 0.970149
3 UTP 0.767123 0.970149
4 2KH 0.710526 1
5 U 0.690141 0.955224
6 U5P 0.690141 0.955224
7 URM 0.686747 0.901408
8 660 0.686747 0.901408
9 44P 0.662162 0.928571
10 UPP 0.654762 0.914286
11 UDH 0.654762 0.842105
12 UPU 0.654321 0.913043
13 GUD 0.647059 0.914286
14 UPG 0.647059 0.914286
15 GDU 0.647059 0.914286
16 UFM 0.647059 0.914286
17 UFG 0.643678 0.864865
18 UDP UDP 0.636364 0.911765
19 UGA 0.629214 0.927536
20 UGB 0.629214 0.927536
21 UAD 0.625 0.914286
22 UPF 0.625 0.864865
23 UDX 0.625 0.914286
24 U2F 0.625 0.864865
25 USQ 0.611111 0.8
26 G3N 0.604396 0.888889
27 HP7 0.604167 0.914286
28 3UC 0.597826 0.864865
29 UDM 0.595745 0.888889
30 UD1 0.583333 0.901408
31 UD2 0.583333 0.901408
32 MJZ 0.581633 0.888889
33 UD4 0.575758 0.888889
34 F5P 0.575758 0.888889
35 UD7 0.571429 0.901408
36 12V 0.56 0.876712
37 F5G 0.56 0.901408
38 HWU 0.56 0.876712
39 Y6W 0.549451 0.864865
40 URI 0.549296 0.838235
41 UDZ 0.538462 0.88
42 UP5 0.538462 0.831169
43 IUG 0.533981 0.835443
44 EPZ 0.528302 0.888889
45 EPU 0.523364 0.876712
46 EEB 0.523364 0.876712
47 4TC 0.514019 0.810127
48 U U 0.510638 0.927536
49 CJB 0.506667 0.797101
50 CDP 0.488372 0.915493
51 U3P 0.4875 0.911765
52 UA3 0.4875 0.911765
53 UMA 0.486957 0.888889
54 CSV 0.485149 0.828947
55 CSQ 0.485149 0.828947
56 U22 0.475 0.771084
57 5GW 0.473118 0.915493
58 HF4 0.47191 0.915493
59 CTP 0.47191 0.915493
60 2QR 0.467213 0.802469
61 DUN 0.465909 0.915493
62 U21 0.46281 0.790123
63 U20 0.46281 0.790123
64 DUD 0.45977 0.887324
65 PUP 0.459184 0.887324
66 U4S 0.457831 0.733333
67 DUT 0.455556 0.887324
68 U2P 0.451219 0.926471
69 U3S 0.447059 0.733333
70 U2S 0.447059 0.746667
71 UD0 0.446154 0.822785
72 4RA 0.44186 0.833333
73 5FU 0.440476 0.888889
74 4GW 0.44 0.890411
75 7XL 0.43617 0.864865
76 U1S 0.43617 0.730769
77 G U 0.434783 0.768293
78 DUP 0.434783 0.915493
79 DKX 0.432099 0.726027
80 5BU 0.430233 0.888889
81 A U 0.429825 0.78481
82 UAG 0.427481 0.842105
83 C5G 0.425743 0.864865
84 UUA 0.423077 0.75
85 C2G 0.42268 0.876712
86 U U U U 0.418367 0.913043
87 GNP 0.415842 0.810127
88 9GM 0.415842 0.810127
89 UTP U U U 0.414141 0.869565
90 UMF 0.411765 0.833333
91 UC5 0.411111 0.875
92 2GW 0.407407 0.876712
93 CDC 0.405941 0.759036
94 C 0.402299 0.901408
95 C5P 0.402299 0.901408
96 UMP 0.402299 0.873239
97 CAR 0.402299 0.901408
98 DU 0.402299 0.873239
99 CDM 0.401961 0.820513
100 91P 0.401709 0.783133
101 2TU 0.4 0.753425
102 CNU 0.4 0.901408
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
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