Receptor
PDB id Resolution Class Description Source Keywords
4BRL 1.6 Å EC: 3.6.1.5 LEGIONELLA PNEUMOPHILA NTPDASE1 CRYSTAL FORM III (CLOSED) IN WITH TRANSITION STATE MIMIC GUANOSINE 5'-PHOSPHOVANADATE 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:1397;
A:1398;
B:1395;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GMV A:1395;
B:1396;
Valid;
Valid;
none;
none;
submit data
481.184 C10 H17 N5 O12 P V c1nc2...
MG B:1397;
A:1396;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
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: GMV; Similar ligands found: 113
No: Ligand ECFP6 Tc MDL keys Tc
1 GMV 1 1
2 GP3 0.802469 0.948718
3 GDP 0.792683 0.973684
4 GNH 0.783133 0.961039
5 G 0.775 0.960526
6 5GP 0.775 0.960526
7 GSP 0.767442 0.925
8 GTP 0.764706 0.973684
9 G1R 0.755814 0.961039
10 GCP 0.755814 0.948718
11 GNP 0.747126 0.948718
12 GP2 0.729412 0.936709
13 G2R 0.706522 0.936709
14 GPG 0.698925 0.936709
15 GDP MG 0.693182 0.924051
16 GAV 0.692308 0.936709
17 G2P 0.688889 0.936709
18 ALF 5GP 0.685393 0.890244
19 GDP BEF 0.685393 0.901235
20 GTP MG 0.681319 0.924051
21 GFB 0.680412 0.936709
22 GDR 0.680412 0.936709
23 YGP 0.677083 0.879518
24 GCP G 0.673913 0.911392
25 GDD 0.670103 0.936709
26 Y9Z 0.670103 0.880952
27 GDC 0.670103 0.936709
28 GKE 0.670103 0.936709
29 GTG 0.663265 0.91358
30 BEF GDP 0.663043 0.890244
31 6CK 0.656566 0.91358
32 G3A 0.656566 0.948718
33 GDX 0.653465 0.948718
34 G5P 0.65 0.948718
35 GKD 0.643564 0.936709
36 JB2 0.643564 0.936709
37 GDP ALF 0.642105 0.890244
38 GDP AF3 0.642105 0.890244
39 GMP 0.6375 0.857143
40 GPD 0.637255 0.902439
41 G G 0.622449 0.911392
42 JB3 0.607477 0.925
43 FEG 0.601852 0.858824
44 U2G 0.601852 0.91358
45 NGD 0.601852 0.936709
46 ZGP 0.59633 0.848837
47 CG2 0.590909 0.91358
48 GDP 7MG 0.586538 0.888889
49 2MD 0.585586 0.870588
50 CAG 0.584071 0.860465
51 MGD 0.584071 0.870588
52 G3D 0.583333 0.960526
53 MD1 0.577586 0.870588
54 3GP 0.573034 0.922078
55 G4P 0.571429 0.960526
56 0O2 0.564356 0.960526
57 FE9 0.555556 0.778947
58 TPG 0.554622 0.822222
59 PGD 0.550847 0.902439
60 DBG 0.541667 0.925
61 2GP 0.538462 0.935065
62 50T 0.537634 0.909091
63 I2C FE2 CMO CMO 0.525424 0.811111
64 U A G G 0.521368 0.911392
65 GH3 0.514852 0.948052
66 G A A A 0.512821 0.9
67 GPX 0.504854 0.922078
68 G4M 0.5 0.860465
69 DGI 0.5 0.9
70 PGD O 0.5 0.831461
71 DGT 0.49505 0.9
72 IDP 0.494845 0.947368
73 P2G 0.494737 0.860759
74 G1R G1R 0.491935 0.901235
75 BGO 0.491379 0.901235
76 P1G 0.484536 0.85
77 DG 0.484211 0.8875
78 DGP 0.484211 0.8875
79 G G U 0.482143 0.911392
80 GGM 0.478992 0.879518
81 IMP 0.473684 0.934211
82 G1G 0.471545 0.902439
83 GPC 0.467213 0.858824
84 G C 0.466667 0.878049
85 MGP 0.460784 0.936709
86 6G0 0.456311 0.936709
87 G7M 0.453608 0.924051
88 G G G RPC 0.442623 0.853659
89 APC G U 0.44 0.864198
90 U G A 0.437956 0.86747
91 SGP 0.434343 0.807229
92 G G G C 0.433071 0.890244
93 C2E 0.431373 0.897436
94 35G 0.431373 0.909091
95 PCG 0.431373 0.909091
96 G2Q 0.431193 0.936709
97 GTA 0.431034 0.91358
98 A G C C 0.429688 0.888889
99 5GP 5GP 0.427184 0.860759
100 G C C C 0.416667 0.901235
101 G U34 0.414634 0.86747
102 A2D 0.412371 0.871795
103 DG DG 0.410714 0.845238
104 UCG 0.409091 0.888889
105 CA0 0.405941 0.873418
106 ADX 0.405941 0.790698
107 BA3 0.40404 0.871795
108 B4P 0.4 0.871795
109 MGQ 0.4 0.9125
110 A G U 0.4 0.86747
111 ANP 0.4 0.873418
112 AP5 0.4 0.871795
113 ADP 0.4 0.896104
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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