Receptor
PDB id Resolution Class Description Source Keywords
2YPH 2.1 Å EC: 3.1.4.37 CATALYTIC DOMAIN OF MOUSE 2',3'-CYCLIC NUCLEOTIDE 3'- PHOSPHODIESTERASE, WITH MUTATION H230S, 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
ACT A:1379;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CL A:1380;
Invalid;
none;
submit data
35.453 Cl [Cl-]
QQY A:1381;
Valid;
none;
submit data
345.272 C10 H12 N5 O5 P S c1nc(...
View in 3D viewer
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: QQY; Similar ligands found: 121
No: Ligand ECFP6 Tc MDL keys Tc
1 QQY 1 1
2 ACK 0.735294 0.941176
3 QQX 0.695652 0.985507
4 7D7 0.567164 0.739726
5 XYA 0.536232 0.767123
6 ADN 0.536232 0.767123
7 RAB 0.536232 0.767123
8 5N5 0.521127 0.743243
9 A4D 0.513889 0.767123
10 GGZ 0.511111 0.822785
11 7D5 0.493506 0.802632
12 5CD 0.493151 0.72973
13 OVE 0.4875 0.90411
14 2AM 0.487179 0.863014
15 M2T 0.486842 0.6875
16 3AM 0.481013 0.875
17 A 0.475 0.837838
18 AMP 0.475 0.837838
19 LQJ 0.474747 0.864865
20 EP4 0.473684 0.683544
21 3AD 0.472973 0.777778
22 A3S 0.470588 0.736842
23 DTA 0.467532 0.76
24 5AD 0.464789 0.71831
25 A3G 0.463415 0.727273
26 AV2 0.461538 0.84
27 MTA 0.461538 0.723684
28 J7C 0.457831 0.7
29 ZAS 0.45679 0.696203
30 LMS 0.45679 0.759036
31 3D1 0.453333 0.723684
32 3L1 0.453333 0.723684
33 7D3 0.452381 0.782051
34 6RE 0.451219 0.691358
35 3DH 0.45 0.723684
36 A3P 0.447059 0.837838
37 2BA 0.447059 0.835616
38 A2P 0.447059 0.849315
39 CMP 0.447059 0.847222
40 AOC 0.445783 0.723684
41 DSH 0.445783 0.7
42 ADP 0.44186 0.815789
43 A2D 0.440476 0.815789
44 45A 0.440476 0.815789
45 ABM 0.440476 0.815789
46 Y3J 0.44 0.69863
47 SP1 0.439024 0.890411
48 RP1 0.439024 0.890411
49 CC5 0.438356 0.739726
50 AT4 0.436782 0.855263
51 S4M 0.435294 0.643678
52 SRA 0.433735 0.866667
53 7D4 0.431818 0.782051
54 AU1 0.431818 0.794872
55 BA3 0.430233 0.815789
56 A12 0.430233 0.78481
57 AP2 0.430233 0.78481
58 MAO 0.430233 0.674419
59 SO8 0.428571 0.717949
60 NEC 0.428571 0.72
61 ATP 0.426966 0.815789
62 A3T 0.426966 0.746667
63 HEJ 0.426966 0.815789
64 5X8 0.426966 0.714286
65 2VA 0.426966 0.727273
66 5AS 0.425287 0.735632
67 B4P 0.425287 0.815789
68 AP5 0.425287 0.815789
69 T99 0.423913 0.855263
70 TAT 0.423913 0.855263
71 A3N 0.423529 0.714286
72 0UM 0.42268 0.654762
73 AQP 0.422222 0.815789
74 APC 0.422222 0.78481
75 2A5 0.422222 0.794872
76 5FA 0.422222 0.815789
77 A7D 0.420455 0.75
78 AN2 0.420455 0.805195
79 SON 0.420455 0.78481
80 ADP MG 0.420455 0.813333
81 GJV 0.418605 0.682927
82 ATR 0.417582 0.837838
83 NVA 2AD 0.417582 0.691358
84 PAP 0.417582 0.826667
85 101 0.416667 0.826667
86 CA0 0.41573 0.794872
87 ADX 0.41573 0.780488
88 MHZ 0.41573 0.655172
89 M33 0.41573 0.805195
90 VRT 0.413043 0.7
91 SAH 0.413043 0.696203
92 N5O 0.411765 0.736842
93 DA 0.411765 0.802632
94 D5M 0.411765 0.802632
95 ACP 0.411111 0.794872
96 SFG 0.411111 0.679487
97 KG4 0.411111 0.794872
98 50T 0.411111 0.805195
99 AFX 0.410256 0.653846
100 ARJ 0.410256 0.69863
101 V3L 0.408602 0.815789
102 ACQ 0.408602 0.794872
103 PRX 0.406593 0.794872
104 APR 0.406593 0.815789
105 AR6 0.406593 0.815789
106 5F1 0.405063 0.684211
107 EEM 0.404255 0.627907
108 PPS 0.404255 0.780488
109 N5A 0.402299 0.710526
110 APC MG 0.402174 0.792208
111 AD9 0.402174 0.794872
112 AGS 0.402174 0.844156
113 SA8 0.402174 0.642857
114 ADV 0.402174 0.78481
115 SAP 0.402174 0.844156
116 ADP PO3 0.402174 0.813333
117 ATP MG 0.402174 0.813333
118 RBY 0.402174 0.78481
119 A5D 0.402174 0.76
120 D3Y 0.402062 0.717949
121 TM1 0.401961 0.729412
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2xmi.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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