Receptor
PDB id Resolution Class Description Source Keywords
1XMU 2.3 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B IN COMPLEX WI ROFLUMILAST HOMO SAPIENS PHOSPHODIESTERASE PDE PDE4B ROFLUMILAST HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE ACTIVITY OF DRUGS THAT INH PHOSPHODIESTERASES. STRUCTURE V. 12 2233 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1002;
B:1002;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ROF A:101;
B:102;
Valid;
Valid;
none;
none;
ic50 = 0.84 nM
403.207 C17 H14 Cl2 F2 N2 O3 c1cc(...
ZN A:1001;
B:1001;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XMU 2.3 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B IN COMPLEX WI ROFLUMILAST HOMO SAPIENS PHOSPHODIESTERASE PDE PDE4B ROFLUMILAST HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE ACTIVITY OF DRUGS THAT INH PHOSPHODIESTERASES. STRUCTURE V. 12 2233 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1XMU ic50 = 0.84 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1XMU ic50 = 0.84 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1XMU ic50 = 0.84 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ROF; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 ROF 1 1
2 PIL 0.476744 0.773585
3 3GJ 0.456522 0.65625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XMU; Ligand: ROF; Similar sites found: 78
This union binding pocket(no: 1) in the query (biounit: 1xmu.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4G8R 96P 0.01004 0.41914 1.8617
2 4W97 UCA 0.0145 0.40463 2.01005
3 4OPC PGT 0.04695 0.42633 2.26131
4 1YOK P6L 0.01646 0.41436 2.34375
5 3TDC 0EU 0.001148 0.50173 2.51256
6 1IID NHM 0.03349 0.40287 2.51256
7 3FUR Z12 0.036 0.40552 2.57353
8 2OKL BB2 0.006168 0.4116 2.7027
9 4B7P 9UN 0.03623 0.40537 3.04348
10 1YUC EPH 0.01458 0.41125 3.13725
11 1ZDU P3A 0.007249 0.4204 3.26531
12 4DV8 0LX 0.02501 0.40432 3.26633
13 5HCN DAO 0.01204 0.41083 3.44828
14 2FP2 TSA 0.01036 0.4032 3.61446
15 5DCH 1YO 0.00331 0.44265 3.64583
16 2FKW RG1 0.01193 0.41151 3.77358
17 5G3N X28 0.01315 0.40191 3.93701
18 5B4B LP5 0.01662 0.40724 4.03226
19 4RC8 STE 0.008469 0.41252 4.05405
20 2E2R 2OH 0.02591 0.40357 4.09836
21 5F1R 42O 0.008105 0.41809 4.21941
22 4QOM PYG 0.01198 0.40209 4.27136
23 3JRS A8S 0.005883 0.41046 4.32692
24 5IF4 6AK 0.0184 0.40382 4.40252
25 5EHR 5OD 0.01076 0.40024 4.52261
26 5K52 OCD 0.009089 0.4094 4.5283
27 4DR9 BB2 0.008224 0.40385 4.77387
28 2VWA PTY 0.00603 0.43482 4.9505
29 3KXC PLM 0.01777 0.40043 5.06329
30 4RHP PEF 0.005562 0.41157 5.10638
31 2ZCQ B65 0.01145 0.42905 5.11945
32 3WYJ H78 0.03648 0.41616 5.13834
33 4UCC ZKW 0.009465 0.42972 5.15021
34 3R9V DXC 0.00735 0.45303 5.24476
35 3VRV YSD 0.02714 0.41338 5.27638
36 4ZOM 4Q3 0.0465 0.41439 5.33333
37 3G5K BB2 0.008997 0.40207 5.46448
38 5IR4 ZPE 0.01816 0.41806 5.52764
39 2E9L OLA 0.02938 0.40386 6.28141
40 2E9L PLM 0.02818 0.40379 6.28141
41 2E9L BGC 0.02947 0.40379 6.28141
42 3WCA FPS 0.01478 0.40707 6.30137
43 1DKF BMS 0.00423 0.42663 6.38298
44 1R5L VIV 0.008042 0.41675 6.48855
45 1EM6 CP4 0.02732 0.43623 6.53266
46 5KAU RHQ 0.0103 0.40331 6.66667
47 3W68 VIV 0.006798 0.41699 6.76692
48 5V4R MGT 0.0003293 0.50644 6.79012
49 4RW3 TDA 0.04856 0.40261 6.95364
50 2IV2 2MD 0.0252 0.40085 7.03518
51 2XSU PIE 0.02117 0.40088 7.05128
52 5OCA 9QZ 0.002245 0.46858 7.14286
53 1HG4 LPP 0.01647 0.40481 7.16846
54 3ET3 ET1 0.009045 0.40775 7.19178
55 1XVB BHL 0.024 0.40922 7.19794
56 3ET1 ET1 0.00842 0.40735 7.2165
57 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 0.01938 0.41481 7.22222
58 2BIF BOG 0.01385 0.40087 7.28643
59 5AZC PGT 0.01516 0.44362 7.66667
60 3HY9 098 0.009534 0.40486 7.69231
61 3KMZ EQO 0.002494 0.44394 7.89474
62 1P1M MET 0.009393 0.41041 8.0402
63 3ZCB ATP 0.008681 0.40064 9.59596
64 1BWO LPC 0.01082 0.40232 10
65 4P6X HCY 0.01669 0.41076 10.1961
66 5CHR 4NC 0.0003492 0.42845 10.219
67 3HUJ AGH 0.03132 0.40941 11.1111
68 3G08 FEE 0.02593 0.41812 11.5789
69 3SQP 3J8 0.008441 0.42451 12.0603
70 1N8V BDD 0.02302 0.40392 13.3929
71 2Y69 CHD 0.01674 0.4082 13.8158
72 5UGW GSH 0.0008505 0.46542 17.7143
73 3RV5 DXC 0.009951 0.40302 21.3483
74 3BJC WAN 0.0000002493 0.55527 36.4322
75 5EDE 5M6 0.000002071 0.58013 43.8095
76 3HR1 PF9 0.0000006366 0.60235 44.2105
77 4QGE 35O 0.00000001811 0.64367 45.7286
78 3TGE TGE 0.0000001454 0.68683 47.8528
Pocket No.: 2; Query (leader) PDB : 1XMU; Ligand: ROF; Similar sites found: 8
This union binding pocket(no: 2) in the query (biounit: 1xmu.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01921 0.40614 None
2 2C9E PID 0.01492 0.40098 2.14067
3 3PE2 E1B 0.04301 0.40075 3.56083
4 3WHB DCC 0.02197 0.4071 5.15464
5 2QE4 JJ3 0.04454 0.40451 5.64516
6 4DXJ 0M9 0.01873 0.40473 6.90608
7 1M13 HYF 0.01072 0.41895 10.1266
8 5L2J 70E 0.04977 0.41011 11.2245
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