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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 14 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 9 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 with APoc: 186
This union binding pocket(no: 1) in the query (biounit: 1xmu.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 4WG0 CHD None
3 1L0I PSR None
4 5NNT DPV None
5 5Y02 HBX None
6 4F4S EFO None
7 1UO5 PIH None
8 3NHT U46 1.01351
9 4F06 PHB 1.07817
10 4LY9 1YY 1.25628
11 4LY9 S6P 1.25628
12 2WR1 NAG 1.75879
13 1MT1 AG2 1.76991
14 6A0S NDP 1.80723
15 4G8R 96P 1.8617
16 5IM3 DTP 2.01005
17 4W97 UCA 2.01005
18 4UMJ BFQ 2.02703
19 1BUC CAA 2.08877
20 3OKI OKI 2.14592
21 5NM7 GLY 2.25564
22 4OPC PGT 2.26131
23 5U97 PIT 2.26131
24 3HP9 CF1 2.26131
25 1YOK P6L 2.34375
26 5JF2 SF7 2.45098
27 3TDC 0EU 2.51256
28 1IID NHM 2.51256
29 3LDW ZOL 2.52525
30 4OW0 S88 2.53165
31 1WMA AB3 2.53623
32 5N5U 7N8 2.54777
33 3FUR Z12 2.57353
34 4O4Z N2O 2.5974
35 4LPG 1MV 2.66667
36 2OKL BB2 2.7027
37 4V3I ASP LEU THR ARG PRO 2.72374
38 3RS8 ALA TRP LEU PHE GLU ALA 2.76382
39 2XXP DSL 2.76382
40 4TV1 36M 2.78884
41 5V3Y 5V8 2.7972
42 1R6N 434 2.8436
43 4B7P 9UN 3.04348
44 1NU4 MLA 3.09278
45 1YUC EPH 3.13725
46 6BR8 PGV 3.1746
47 1ZDU P3A 3.26531
48 5OSW DIU 3.26633
49 5EK3 5PK 3.26633
50 4DV8 0LX 3.26633
51 3HB5 E2B 3.36391
52 5HCN DAO 3.44828
53 5M37 9SZ 3.47826
54 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 3.47826
55 5M36 9SZ 3.49345
56 1Q7E MET 3.51759
57 1ZED PNP 3.51759
58 1ZPD CIT 3.51759
59 3O01 DXC 3.57143
60 2FP2 TSA 3.61446
61 5DCH 1YO 3.64583
62 2GWH PCI 3.69128
63 5LX9 OLB 3.76884
64 6CGN DA 3.76884
65 5NCB JZ3 3.76884
66 2FKW RG1 3.77358
67 1S17 GNR 3.88889
68 5G3N X28 3.93701
69 5ECP MET 4.0201
70 5B4B LP5 4.03226
71 4RC8 STE 4.05405
72 3AQT RCO 4.08163
73 2E2R 2OH 4.09836
74 3P9T TCL 4.10959
75 1W3R PYR 4.16667
76 5V13 JH3 4.16667
77 1I0B PEL 4.21687
78 5F1R 42O 4.21941
79 4QOM PYG 4.27136
80 3JRS A8S 4.32692
81 2CIX CEJ 4.34783
82 5IF4 6AK 4.40252
83 5DLY 5D7 4.51128
84 5OLK DTP 4.52261
85 4DJA DLZ 4.52261
86 4DJA FAD 4.52261
87 5K52 OCD 4.5283
88 5K53 STE 4.58015
89 2Z7I 742 4.70588
90 4DR9 BB2 4.77387
91 2VWA PTY 4.9505
92 3KXC PLM 5.06329
93 4RHP PEF 5.10638
94 2ZCQ B65 5.11945
95 3WYJ H78 5.13834
96 4UCC ZKW 5.15021
97 2BHW NEX 5.17241
98 3R9V DXC 5.24476
99 3VRV YSD 5.27638
100 2UW1 GVM 5.32544
101 4PGK Y69 5.32787
102 3G5K BB2 5.46448
103 2JC9 ADN 5.52764
104 5AAV GW5 5.55556
105 3F8C HT1 5.55556
106 4OGQ 7PH 5.625
107 4OGQ 1O2 5.625
108 4OGQ 2WD 5.625
109 2P1C GG3 5.64103
110 2QE4 JJ3 5.64516
111 3TL1 JRO 5.66038
112 1G27 BB1 5.95238
113 3N7S 3N7 6.25
114 2E9L OLA 6.28141
115 2E9L BGC 6.28141
116 2E9L PLM 6.28141
117 3WCA FPS 6.30137
118 1DKF BMS 6.38298
119 3QLM PLM 6.45161
120 1R5L VIV 6.48855
121 4LH7 NMN 6.50155
122 1EM6 CP4 6.53266
123 2YI0 YI0 6.55022
124 3KP6 SAL 6.62252
125 5KAU RHQ 6.66667
126 3W68 VIV 6.76692
127 5V4R MGT 6.79012
128 3KO0 TFP 6.93069
129 4RW3 TDA 6.95364
130 3E70 GDP 7.0122
131 2XSU PIE 7.05128
132 5OCA 9QZ 7.14286
133 1HG4 LPP 7.16846
134 3ET3 ET1 7.19178
135 1XVB BHL 7.19794
136 5C1M OLC 7.2
137 5C1M CLR 7.2
138 3ET1 ET1 7.2165
139 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 7.22222
140 2BIF BOG 7.28643
141 6CB2 OLC 7.50853
142 2BCG GER 7.53769
143 5AZC PGT 7.66667
144 3KMZ EQO 7.89474
145 1P1M MET 8.0402
146 4ZGM 32M 8.19672
147 2QCX PF1 8.36502
148 2ALG DAO 8.69565
149 5MTE BB2 9.48905
150 2BW7 APC 9.58904
151 3ZCB ATP 9.59596
152 3SFI 3SF 9.74576
153 4M0R 644 9.799
154 6GMN F4E 9.87654
155 1BWO LPC 10
156 4P6X HCY 10.1961
157 5CHR 4NC 10.219
158 4WO4 JLS 11
159 5C9J DAO 11.1111
160 3HUJ AGH 11.1111
161 5U98 1KX 11.1111
162 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 11.1111
163 3G08 FEE 11.5789
164 3SQP 3J8 12.0603
165 5W7B MYR 12.766
166 4WVO 3UZ 13.2597
167 1N8V BDD 13.3929
168 2Y69 CHD 13.8158
169 4WGF HX2 17.0732
170 5UGW GSH 17.7143
171 2WOR 2AN 18
172 5Z84 CHD 19.2661
173 5W97 CHD 19.2661
174 5ZCO CHD 19.2661
175 5ZCO PEK 19.2661
176 2DYS PGV 19.2661
177 2DYR PEK 19.2661
178 3RV5 DXC 21.3483
179 5MWE TCE 24.6914
180 1T0S BML 34.8837
181 3BJC WAN 36.4322
182 5G57 6M5 42.7778
183 5EDE 5M6 43.8095
184 3HR1 PF9 44.2105
185 4QGE 35O 45.7286
186 3TGE TGE 47.8528
Pocket No.: 2; Query (leader) PDB : 1XMU; Ligand: ROF; Similar sites found with APoc: 26
This union binding pocket(no: 2) in the query (biounit: 1xmu.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3AI3 SOE 1.52091
2 2C9E PID 2.14067
3 5A8E XTK 2.53968
4 1LQY BB2 2.71739
5 2HZL PYR 2.73973
6 3GZ9 D32 3.51759
7 4URX FK1 3.78378
8 5CX6 CDP 4.0201
9 4ARE FLC 4.89209
10 2VQ5 HBA 4.97512
11 4V1T ADP 5.02513
12 3WHB DCC 5.15464
13 5IXK 6EW 5.26316
14 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 6.68693
15 4DXJ 0M9 6.90608
16 4F7E 0SH 7.14286
17 1KPG 16A 7.31707
18 5TVI MYR 7.6087
19 1XZ3 ICF 8.62069
20 1M13 HYF 10.1266
21 5WL1 CUY 11.1111
22 3IIS PID 11.2583
23 3QUZ QUV 11.5789
24 2D5X L35 15.0685
25 1HBK MYR 16.8539
26 5Z84 PGV 19.2661
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