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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 2C YCLIC-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: 96
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 ADN 0.544118 0.756757
7 RAB 0.544118 0.756757
8 SP1 0.519481 0.90411
9 RP1 0.519481 0.90411
10 5N5 0.507042 0.733333
11 5CD 0.5 0.72
12 A4D 0.5 0.756757
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 SRA 0.45679 0.88
34 OVE 0.45679 0.891892
35 3DH 0.455696 0.714286
36 MAO 0.452381 0.666667
37 2BA 0.452381 0.824324
38 CMP 0.452381 0.835616
39 AV2 0.450549 0.828947
40 A3T 0.448276 0.736842
41 ZAS 0.444444 0.6875
42 CC5 0.444444 0.72973
43 LMS 0.444444 0.771084
44 GJV 0.440476 0.674699
45 7D3 0.440476 0.772152
46 A2P 0.435294 0.837838
47 A3P 0.435294 0.826667
48 DSH 0.433735 0.691358
49 AOC 0.433735 0.714286
50 SO8 0.433333 0.708861
51 2VA 0.431818 0.717949
52 ADP 0.430233 0.805195
53 A2D 0.428571 0.805195
54 ABM 0.428571 0.805195
55 A3N 0.428571 0.705128
56 2A5 0.426966 0.78481
57 S4M 0.423529 0.636364
58 7D4 0.420455 0.772152
59 M33 0.420455 0.794872
60 MHZ 0.420455 0.647727
61 AP2 0.418605 0.775
62 A12 0.418605 0.775
63 BA3 0.418605 0.805195
64 NEC 0.416667 0.710526
65 5X8 0.41573 0.705128
66 ATP 0.41573 0.805195
67 HEJ 0.41573 0.805195
68 SFG 0.41573 0.670886
69 5AS 0.413793 0.747126
70 AP5 0.413793 0.805195
71 B4P 0.413793 0.805195
72 AQP 0.411111 0.805195
73 5FA 0.411111 0.805195
74 APC 0.411111 0.775
75 5F1 0.410256 0.675325
76 AN2 0.409091 0.794872
77 A7D 0.409091 0.74026
78 SON 0.409091 0.775
79 AT4 0.409091 0.844156
80 AGS 0.406593 0.857143
81 PAP 0.406593 0.815789
82 SAP 0.406593 0.857143
83 ATR 0.406593 0.826667
84 NVA 2AD 0.406593 0.682927
85 D3Y 0.40625 0.708861
86 101 0.404762 0.815789
87 ADX 0.404494 0.792683
88 AU1 0.404494 0.78481
89 CA0 0.404494 0.78481
90 VRT 0.402174 0.691358
91 ACP 0.4 0.78481
92 D5M 0.4 0.792208
93 DA 0.4 0.792208
94 50T 0.4 0.794872
95 ADP VO4 0.4 0.794872
96 VO4 ADP 0.4 0.794872
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XMI; Ligand: FLC; Similar sites found with APoc: 23
This union binding pocket(no: 1) in the query (biounit: 2xmi.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6CS9 PIO None
2 4C8E C5P None
3 1EYN 2AN 2.71493
4 4COQ SAN 2.71493
5 4OHU 2TK 3.16742
6 4OHU NAD 3.16742
7 4DOO DAO 3.41463
8 5LDQ NAP 3.9548
9 4X7R NTO 4.0724
10 4USI AKG 4.54545
11 5JCM NAD 4.97738
12 5JCM FAD 4.97738
13 5JCM ISD 4.97738
14 5JJ2 MLI 5.21327
15 4U8P UDP 5.42986
16 5XVG 8FX 5.42986
17 2P4Y C03 5.88235
18 4X5S AZM 6.33484
19 3KDU NKS 9.04977
20 4RJD TFP 9.09091
21 6C0B PAM 10.4072
22 2VFK AMP 10.7317
23 1JH7 UVC 15.873
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