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: 113
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 EP4 0.473684 0.683544
20 3AD 0.472973 0.777778
21 A3S 0.470588 0.736842
22 DTA 0.467532 0.76
23 5AD 0.464789 0.71831
24 A3G 0.463415 0.727273
25 MTA 0.461538 0.723684
26 AV2 0.461538 0.84
27 J7C 0.457831 0.7
28 LMS 0.45679 0.759036
29 ZAS 0.45679 0.696203
30 3L1 0.453333 0.723684
31 3D1 0.453333 0.723684
32 7D3 0.452381 0.782051
33 6RE 0.451219 0.691358
34 3DH 0.45 0.723684
35 2BA 0.447059 0.835616
36 A3P 0.447059 0.837838
37 CMP 0.447059 0.847222
38 A2P 0.447059 0.849315
39 DSH 0.445783 0.7
40 AOC 0.445783 0.723684
41 ADP 0.44186 0.815789
42 A2D 0.440476 0.815789
43 ABM 0.440476 0.815789
44 Y3J 0.44 0.69863
45 RP1 0.439024 0.890411
46 SP1 0.439024 0.890411
47 CC5 0.438356 0.739726
48 AT4 0.436782 0.855263
49 S4M 0.435294 0.643678
50 SRA 0.433735 0.866667
51 AU1 0.431818 0.794872
52 7D4 0.431818 0.782051
53 BA3 0.430233 0.815789
54 AP2 0.430233 0.78481
55 A12 0.430233 0.78481
56 MAO 0.430233 0.674419
57 SO8 0.428571 0.717949
58 NEC 0.428571 0.72
59 A3T 0.426966 0.746667
60 2VA 0.426966 0.727273
61 ATP 0.426966 0.815789
62 HEJ 0.426966 0.815789
63 5X8 0.426966 0.714286
64 B4P 0.425287 0.815789
65 5AS 0.425287 0.735632
66 AP5 0.425287 0.815789
67 TAT 0.423913 0.855263
68 T99 0.423913 0.855263
69 A3N 0.423529 0.714286
70 0UM 0.42268 0.654762
71 5FA 0.422222 0.815789
72 2A5 0.422222 0.794872
73 APC 0.422222 0.78481
74 AQP 0.422222 0.815789
75 AN2 0.420455 0.805195
76 A7D 0.420455 0.75
77 SON 0.420455 0.78481
78 GJV 0.418605 0.682927
79 NVA 2AD 0.417582 0.691358
80 PAP 0.417582 0.826667
81 ATR 0.417582 0.837838
82 101 0.416667 0.826667
83 MHZ 0.41573 0.655172
84 M33 0.41573 0.805195
85 CA0 0.41573 0.794872
86 ADX 0.41573 0.780488
87 VRT 0.413043 0.7
88 SAH 0.413043 0.696203
89 D5M 0.411765 0.802632
90 DA 0.411765 0.802632
91 50T 0.411111 0.805195
92 SFG 0.411111 0.679487
93 ACP 0.411111 0.794872
94 ARJ 0.410256 0.69863
95 AFX 0.410256 0.653846
96 V3L 0.408602 0.815789
97 ACQ 0.408602 0.794872
98 APR 0.406593 0.815789
99 PRX 0.406593 0.794872
100 AR6 0.406593 0.815789
101 5F1 0.405063 0.684211
102 PPS 0.404255 0.780488
103 EEM 0.404255 0.627907
104 RBY 0.402174 0.78481
105 ADV 0.402174 0.78481
106 AGS 0.402174 0.844156
107 AD9 0.402174 0.794872
108 SAP 0.402174 0.844156
109 SA8 0.402174 0.642857
110 A5D 0.402174 0.76
111 ADP PO3 0.402174 0.813333
112 D3Y 0.402062 0.717949
113 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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