Receptor
PDB id Resolution Class Description Source Keywords
4BRH 1.69 Å EC: 3.6.1.5 LEGIONELLA PNEUMOPHILA NTPDASE1 CRYSTAL FORM II (CLOSED) IN COMPLEX WITH MG AND THIAMINE 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
MES A:1397;
B:1397;
Invalid;
Invalid;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
CL B:1400;
A:1399;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
MG A:1396;
B:1396;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
TMV A:1395;
B:1395;
Valid;
Valid;
none;
none;
submit data
463.297 C12 H21 N4 O8 P S V Cc1c(...
GOL B:1399;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(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: TMV; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 TMV 1 1
2 TPS 0.77027 0.943662
3 TPP 0.769231 0.958333
4 TDP 0.75 0.944444
5 V4E 0.731707 0.958333
6 VNP 0.703704 0.92
7 VIB 0.605263 0.739726
8 2TP 0.555556 0.894737
9 FTP 0.539326 0.824324
10 N1T 0.494624 0.944444
11 5SR 0.44 0.906667
12 PYI 0.4375 0.849315
13 TDW 0.43 0.932432
14 HTL 0.43 0.92
15 THY 0.423077 0.907895
16 THV 0.417476 0.92
17 TD6 0.416667 0.884615
18 WWF 0.413462 0.896104
19 TOG 0.411215 0.884615
20 TD8 0.409091 0.884615
21 TD9 0.409091 0.884615
22 THW 0.407407 0.92
23 TPW 0.40625 0.861111
24 TDL 0.40566 0.8625
25 TDK 0.401869 0.884615
26 O2T 0.401869 0.873418
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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