Receptor
PDB id Resolution Class Description Source Keywords
2YPC 1.89 Å EC: 3.1.4.37 CATALYTIC DOMAIN OF MOUSE 2',3'-CYCLIC NUCLEOTIDE 3'- PHOSPHODIESTERASE, WITH MUTATION H309S, CRYSTALLIZED WITH 2 ',3-(SP)-CYCLIC-AMPS MUS MUSCULUS HYDROLASE MYELIN NERVOUS SYSTEM
Ref.: CRYSTALLOGRAPHIC ANALYSIS OF THE REACTION CYCLE OF 2',3'-CYCLIC NUCLEOTIDE 3'-PHOSPHODIESTERASE, A UNI MEMBER OF THE 2H PHOSPHOESTERASE FAMILY J.MOL.BIOL. V. 425 4307 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
QQX A:1379;
Valid;
none;
submit data
345.272 C10 H12 N5 O5 P S c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XMI 1.74 Å EC: 3.1.4.37 CATALYTIC DOMAIN OF MOUSE 2',3'-CYCLIC NUCLEOTIDE 3'-PHOSPHODIESTERASE, COMPLEXED WITH CITRATE MUS MUSCULUS HYDROLASE MYELIN
Ref.: MYELIN 2',3'-CYCLIC NUCLEOTIDE 3'-PHOSPHODIESTERASE SITE LIGAND BINDING AND MOLECULAR CONFORMATION. PLOS ONE V. 7 32336 2012
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4WDD - CIT C6 H8 O7 C(C(=O)O)C....
2 4WFR - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
3 2YPH - QQY C10 H12 N5 O5 P S c1nc(c2c(n....
4 2YP0 - OVE C10 H14 N5 O6 P S c1nc(c2c(n....
5 3ZBS - OVE C10 H14 N5 O6 P S c1nc(c2c(n....
6 2YDB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 2Y1P - CIT C6 H8 O7 C(C(=O)O)C....
8 4WDB - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
9 3ZBR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 2XMI - FLC C6 H5 O7 C(C(=O)[O-....
11 2YPE - ACK C10 H12 N5 O6 P c1nc(c2c(n....
12 4WDG - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
13 2YQ9 - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
14 4WCA - CIT C6 H8 O7 C(C(=O)O)C....
15 4WDA - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
16 2YOZ - OVE C10 H14 N5 O6 P S c1nc(c2c(n....
17 2YDD - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
18 4WDF - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
19 2YPC - QQX C10 H12 N5 O5 P S c1nc(c2c(n....
20 3ZBZ - OVE C10 H14 N5 O6 P S c1nc(c2c(n....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4WDD - CIT C6 H8 O7 C(C(=O)O)C....
2 4WFR - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
3 2YPH - QQY C10 H12 N5 O5 P S c1nc(c2c(n....
4 2YP0 - OVE C10 H14 N5 O6 P S c1nc(c2c(n....
5 3ZBS - OVE C10 H14 N5 O6 P S c1nc(c2c(n....
6 2YDB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 2Y1P - CIT C6 H8 O7 C(C(=O)O)C....
8 4WDB - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
9 3ZBR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 2XMI - FLC C6 H5 O7 C(C(=O)[O-....
11 2YPE - ACK C10 H12 N5 O6 P c1nc(c2c(n....
12 4WDG - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
13 2YQ9 - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
14 4WCA - CIT C6 H8 O7 C(C(=O)O)C....
15 4WDA - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
16 2YOZ - OVE C10 H14 N5 O6 P S c1nc(c2c(n....
17 2YDD - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
18 4WDF - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
19 2YPC - QQX C10 H12 N5 O5 P S c1nc(c2c(n....
20 3ZBZ - OVE C10 H14 N5 O6 P S c1nc(c2c(n....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4WDD - CIT C6 H8 O7 C(C(=O)O)C....
2 4WFR - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
3 2YPH - QQY C10 H12 N5 O5 P S c1nc(c2c(n....
4 2YP0 - OVE C10 H14 N5 O6 P S c1nc(c2c(n....
5 3ZBS - OVE C10 H14 N5 O6 P S c1nc(c2c(n....
6 2YDB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 2Y1P - CIT C6 H8 O7 C(C(=O)O)C....
8 4WDB - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
9 3ZBR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 2XMI - FLC C6 H5 O7 C(C(=O)[O-....
11 2YPE - ACK C10 H12 N5 O6 P c1nc(c2c(n....
12 4WDG - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
13 2YQ9 - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
14 4WCA - CIT C6 H8 O7 C(C(=O)O)C....
15 4WDA - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
16 2YOZ - OVE C10 H14 N5 O6 P S c1nc(c2c(n....
17 2YDD - 2AM C10 H14 N5 O7 P c1nc(c2c(n....
18 4WDF - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
19 2YPC - QQX C10 H12 N5 O5 P S c1nc(c2c(n....
20 3ZBZ - OVE C10 H14 N5 O6 P S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: QQX; Similar ligands found: 98
No: Ligand ECFP6 Tc MDL keys Tc
1 QQX 1 1
2 ACK 0.720588 0.927536
3 QQY 0.695652 0.985507
4 7D7 0.575758 0.72973
5 XYA 0.544118 0.756757
6 RAB 0.544118 0.756757
7 ADN 0.544118 0.756757
8 RP1 0.519481 0.90411
9 SP1 0.519481 0.90411
10 5N5 0.507042 0.733333
11 A4D 0.5 0.756757
12 5CD 0.5 0.72
13 GGZ 0.5 0.835443
14 M2T 0.493333 0.679012
15 SGP 0.488095 0.906667
16 J7C 0.481481 0.691358
17 7D5 0.480519 0.792208
18 EP4 0.48 0.675
19 3D1 0.479452 0.714286
20 3AD 0.479452 0.767123
21 3L1 0.479452 0.714286
22 6RE 0.475 0.682927
23 2AM 0.474359 0.851351
24 DTA 0.473684 0.75
25 5AD 0.471429 0.708333
26 A3G 0.469136 0.717949
27 3AM 0.468354 0.863014
28 MTA 0.467532 0.714286
29 Y3J 0.465753 0.689189
30 A 0.4625 0.826667
31 AMP 0.4625 0.826667
32 A3S 0.458824 0.727273
33 OVE 0.45679 0.891892
34 SRA 0.45679 0.88
35 3DH 0.455696 0.714286
36 MAO 0.452381 0.666667
37 CMP 0.452381 0.835616
38 2BA 0.452381 0.824324
39 AV2 0.450549 0.828947
40 A3T 0.448276 0.736842
41 CC5 0.444444 0.72973
42 ZAS 0.444444 0.6875
43 GJV 0.440476 0.674699
44 7D3 0.440476 0.772152
45 A2P 0.435294 0.837838
46 A3P 0.435294 0.826667
47 AMP MG 0.433735 0.782051
48 AOC 0.433735 0.714286
49 DSH 0.433735 0.691358
50 SO8 0.433333 0.708861
51 2VA 0.431818 0.717949
52 ADP 0.430233 0.805195
53 A3N 0.428571 0.705128
54 A2D 0.428571 0.805195
55 ABM 0.428571 0.805195
56 2A5 0.426966 0.78481
57 S4M 0.423529 0.636364
58 M33 0.420455 0.794872
59 MHZ 0.420455 0.647727
60 7D4 0.420455 0.772152
61 AP2 0.418605 0.775
62 BA3 0.418605 0.805195
63 A12 0.418605 0.775
64 NEC 0.416667 0.710526
65 SFG 0.41573 0.670886
66 ATP 0.41573 0.805195
67 5X8 0.41573 0.705128
68 AP5 0.413793 0.805195
69 5AS 0.413793 0.747126
70 B4P 0.413793 0.805195
71 5FA 0.411111 0.805195
72 AQP 0.411111 0.805195
73 APC 0.411111 0.775
74 5F1 0.410256 0.675325
75 SON 0.409091 0.775
76 A7D 0.409091 0.74026
77 AN2 0.409091 0.794872
78 PAP 0.406593 0.815789
79 ATR 0.406593 0.826667
80 SAP 0.406593 0.857143
81 AGS 0.406593 0.857143
82 NVA 2AD 0.406593 0.708861
83 D3Y 0.40625 0.708861
84 101 0.404762 0.815789
85 CA0 0.404494 0.78481
86 ADX 0.404494 0.792683
87 AU1 0.404494 0.78481
88 ADP MG 0.404494 0.772152
89 VRT 0.402174 0.691358
90 ANP MG 0.4 0.765432
91 ACP 0.4 0.78481
92 50T 0.4 0.794872
93 VO4 ADP 0.4 0.794872
94 DA 0.4 0.792208
95 D5M 0.4 0.792208
96 ADP BEF 0.4 0.753086
97 ADP VO4 0.4 0.794872
98 BEF ADP 0.4 0.753086
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XMI; Ligand: FLC; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 2xmi.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1EYN 2AN 0.02352 0.41214 2.71493
2 5LDQ NAP 0.00002838 0.55318 3.9548
3 4USI AKG 0.01423 0.41094 4.54545
4 3N0S ACO 0.02226 0.41527 4.97738
5 5JCM ISD 0.04619 0.41497 4.97738
6 5JCM FAD 0.0451 0.41497 4.97738
7 5JCM NAD 0.04619 0.41497 4.97738
8 5JJ2 MLI 0.000004922 0.5667 5.21327
9 4X5S AZM 0.01165 0.41571 6.33484
10 3KDU NKS 0.03377 0.41179 9.04977
11 4RJD TFP 0.02127 0.40081 9.09091
12 2VFK AMP 0.00003107 0.55108 10.7317
13 4HIA FMN 0.01006 0.42766 13.0682
14 1JH7 UVC 0.002748 0.44696 15.873
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