Receptor
PDB id Resolution Class Description Source Keywords
4BRK 1.5 Å EC: 3.6.1.5 LEGIONELLA PNEUMOPHILA NTPDASE1 N302Y VARIANT CRYSTAL FORM III (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
MES A:1397;
B:1399;
Invalid;
Invalid;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
CL A:1400;
A:1399;
B:1396;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
MG A:1396;
B:1398;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
GOL B:1400;
A:1398;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
UNP A:1395;
B:1397;
Valid;
Valid;
none;
none;
submit data
483.156 C9 H16 N3 O14 P3 C1=CN...
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: 99
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 U5P 0.690141 0.955224
6 URM 0.686747 0.901408
7 660 0.686747 0.901408
8 44P 0.662162 0.928571
9 UDH 0.654762 0.842105
10 UPP 0.654762 0.914286
11 UPU 0.654321 0.913043
12 UFM 0.647059 0.914286
13 GDU 0.647059 0.914286
14 UPG 0.647059 0.914286
15 GUD 0.647059 0.914286
16 UFG 0.643678 0.864865
17 UDP UDP 0.636364 0.911765
18 UGB 0.629214 0.927536
19 UGA 0.629214 0.927536
20 UPF 0.625 0.864865
21 U2F 0.625 0.864865
22 UDX 0.625 0.914286
23 UAD 0.625 0.914286
24 USQ 0.611111 0.8
25 G3N 0.604396 0.888889
26 HP7 0.604167 0.914286
27 3UC 0.597826 0.864865
28 UDM 0.595745 0.888889
29 UD2 0.583333 0.901408
30 UD1 0.583333 0.901408
31 MJZ 0.581633 0.888889
32 UD4 0.575758 0.888889
33 UD7 0.571429 0.901408
34 12V 0.56 0.876712
35 HWU 0.56 0.876712
36 Y6W 0.549451 0.864865
37 U 0.549296 0.838235
38 URI 0.549296 0.838235
39 UDZ 0.538462 0.88
40 UP5 0.538462 0.831169
41 UDP GAL 0.537634 0.887324
42 IUG 0.533981 0.835443
43 EPZ 0.528302 0.888889
44 EEB 0.523364 0.876712
45 EPU 0.523364 0.876712
46 4TC 0.514019 0.810127
47 U U 0.510638 0.927536
48 CJB 0.506667 0.797101
49 CDP 0.488372 0.915493
50 CH 0.487805 0.887324
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 CTP 0.47191 0.915493
59 2QR 0.467213 0.802469
60 DUN 0.465909 0.915493
61 U20 0.46281 0.790123
62 U21 0.46281 0.790123
63 DUD 0.45977 0.887324
64 PUP 0.459184 0.887324
65 U4S 0.457831 0.733333
66 DUT 0.455556 0.887324
67 U2P 0.451219 0.926471
68 U2S 0.447059 0.746667
69 U3S 0.447059 0.733333
70 UD0 0.446154 0.822785
71 4RA 0.44186 0.833333
72 5FU 0.440476 0.888889
73 4GW 0.44 0.890411
74 U1S 0.43617 0.730769
75 7XL 0.43617 0.864865
76 DUP 0.434783 0.915493
77 DKX 0.432099 0.726027
78 5BU 0.430233 0.888889
79 A U 0.429825 0.78481
80 UAG 0.427481 0.842105
81 C5G 0.425743 0.864865
82 UUA 0.423077 0.75
83 C2G 0.42268 0.876712
84 U U U U 0.418367 0.913043
85 GNP 0.415842 0.810127
86 UTP U U U 0.414141 0.869565
87 UMF 0.411765 0.833333
88 UC5 0.411111 0.875
89 2GW 0.407407 0.876712
90 CDC 0.405941 0.759036
91 C5P 0.402299 0.901408
92 DU 0.402299 0.873239
93 C 0.402299 0.901408
94 UMP 0.402299 0.873239
95 CAR 0.402299 0.901408
96 CDM 0.401961 0.820513
97 91P 0.401709 0.783133
98 2TU 0.4 0.753425
99 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: 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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