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 (2D)
Ligand no: 1; Ligand: QQX; Similar ligands found: 107
No: Ligand ECFP6 Tc MDL keys Tc
1 QQX 1 1
2 ACK 0.720588 0.927536
3 QQY 0.695652 0.985507
4 KL2 0.591549 0.875
5 7D7 0.575758 0.72973
6 RAB 0.544118 0.756757
7 XYA 0.544118 0.756757
8 ADN 0.544118 0.756757
9 SP1 0.519481 0.90411
10 RP1 0.519481 0.90411
11 5N5 0.507042 0.733333
12 A4D 0.5 0.756757
13 5CD 0.5 0.72
14 GGZ 0.5 0.835443
15 M2T 0.493333 0.679012
16 SGP 0.488095 0.906667
17 J7C 0.481481 0.691358
18 7D5 0.480519 0.792208
19 EP4 0.48 0.675
20 3AD 0.479452 0.767123
21 3L1 0.479452 0.714286
22 3D1 0.479452 0.714286
23 6RE 0.475 0.682927
24 2AM 0.474359 0.851351
25 DTA 0.473684 0.75
26 5AD 0.471429 0.708333
27 A3G 0.469136 0.717949
28 3AM 0.468354 0.863014
29 MTA 0.467532 0.714286
30 Y3J 0.465753 0.689189
31 LQJ 0.464646 0.853333
32 A 0.4625 0.826667
33 AMP 0.4625 0.826667
34 NWW 0.459459 0.69863
35 A3S 0.458824 0.727273
36 SRA 0.45679 0.88
37 OVE 0.45679 0.891892
38 3DH 0.455696 0.714286
39 CMP 0.452381 0.835616
40 2BA 0.452381 0.824324
41 MAO 0.452381 0.666667
42 AV2 0.450549 0.828947
43 A3T 0.448276 0.736842
44 LMS 0.444444 0.771084
45 ZAS 0.444444 0.6875
46 CC5 0.444444 0.72973
47 GJV 0.440476 0.674699
48 7D3 0.440476 0.772152
49 AMP MG 0.439024 0.813333
50 A3P 0.435294 0.826667
51 A2P 0.435294 0.837838
52 DSH 0.433735 0.691358
53 AOC 0.433735 0.714286
54 SO8 0.433333 0.708861
55 2VA 0.431818 0.717949
56 ADP 0.430233 0.805195
57 AF2 AF2 AF2 AF2 AF2 AF2 0.430233 0.753247
58 45A 0.428571 0.805195
59 A2D 0.428571 0.805195
60 ABM 0.428571 0.805195
61 A3N 0.428571 0.705128
62 2A5 0.426966 0.78481
63 S4M 0.423529 0.636364
64 7D4 0.420455 0.772152
65 M33 0.420455 0.794872
66 MHZ 0.420455 0.647727
67 A12 0.418605 0.775
68 AP2 0.418605 0.775
69 BA3 0.418605 0.805195
70 NEC 0.416667 0.710526
71 5X8 0.41573 0.705128
72 SFG 0.41573 0.670886
73 H1Q 0.41573 0.792208
74 HEJ 0.41573 0.805195
75 ATP 0.41573 0.805195
76 AP5 0.413793 0.805195
77 5AS 0.413793 0.747126
78 B4P 0.413793 0.805195
79 5FA 0.411111 0.805195
80 AQP 0.411111 0.805195
81 APC 0.411111 0.775
82 5F1 0.410256 0.675325
83 AT4 0.409091 0.844156
84 SON 0.409091 0.775
85 ADP BEF 0.409091 0.802632
86 AN2 0.409091 0.794872
87 A7D 0.409091 0.74026
88 ADP MG 0.409091 0.802632
89 NVA 2AD 0.406593 0.682927
90 ATR 0.406593 0.826667
91 AGS 0.406593 0.857143
92 PAP 0.406593 0.815789
93 D3Y 0.40625 0.708861
94 101 0.404762 0.815789
95 CA0 0.404494 0.78481
96 ADX 0.404494 0.792683
97 AU1 0.404494 0.78481
98 ANP MG 0.404255 0.794872
99 NWQ 0.402439 0.68
100 VRT 0.402174 0.691358
101 N5O 0.4 0.727273
102 50T 0.4 0.794872
103 ACP 0.4 0.78481
104 CUU 0.4 0.805195
105 DA 0.4 0.792208
106 D5M 0.4 0.792208
107 KG4 0.4 0.78481
Similar Ligands (3D)
Ligand no: 1; Ligand: QQX; Similar ligands found: 70
No: Ligand Similarity coefficient
1 FMC 0.9079
2 T3P 0.9039
3 AD3 0.9039
4 FMB 0.9025
5 P2G 0.9024
6 TBN 0.9022
7 NOS 0.9005
8 1DA 0.8976
9 MDR 0.8956
10 9DI 0.8948
11 FM1 0.8933
12 5FD 0.8932
13 IMH 0.8920
14 5ID 0.8916
15 TAL 0.8915
16 GMP 0.8915
17 6MD 0.8914
18 AZZ 0.8901
19 3BH 0.8898
20 103 0.8886
21 PRH 0.8886
22 GP0 0.8881
23 UA2 0.8880
24 HPR 0.8876
25 UM3 0.8847
26 FTU 0.8826
27 MTP 0.8822
28 XTS 0.8818
29 8OX 0.8817
30 NOC 0.8812
31 5NB 0.8806
32 CFE 0.8803
33 26A 0.8800
34 EKH 0.8785
35 URI 0.8771
36 BGC GAL 0.8749
37 MTI 0.8749
38 ARJ 0.8744
39 RFZ 0.8744
40 JMQ 0.8735
41 2FA 0.8732
42 DCF 0.8727
43 4UO 0.8726
44 MTH 0.8721
45 GPK 0.8717
46 5I5 0.8709
47 6J3 0.8704
48 GNG 0.8700
49 DK4 0.8700
50 5MD 0.8693
51 THM 0.8689
52 PUR 0.8687
53 EZB 0.8679
54 IXM 0.8671
55 CL9 0.8671
56 3Q0 0.8670
57 5UD 0.8668
58 AGV 0.8623
59 FHI 0.8620
60 13A 0.8619
61 MTM 0.8605
62 IKY 0.8580
63 Z15 0.8575
64 Z57 0.8560
65 21E 0.8554
66 IMK 0.8553
67 6KP 0.8546
68 2GD 0.8540
69 AOJ 0.8539
70 GPQ 0.8518
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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