Receptor
PDB id Resolution Class Description Source Keywords
1xmy 2.4 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B IN COMPLEX WI ROLIPRAM HOMO SAPIENS PHOSPHODIESTERASE PDE PDE4B ROLIPRAM (R)-ROLIPRAM HYDRO
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...
ROL A:101;
B:102;
Valid;
Valid;
none;
none;
ic50 = 0.57 uM
275.343 C16 H21 N O3 COc1c...
ZN A:1001;
B:1001;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XMY 2.4 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B IN COMPLEX WI ROLIPRAM HOMO SAPIENS PHOSPHODIESTERASE PDE PDE4B ROLIPRAM (R)-ROLIPRAM HYDRO
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 1XMY ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
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 1XMY ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
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 1XMY ic50 = 0.57 uM ROL C16 H21 N O3 COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ROL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ROL 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XMY; Ligand: ROL; Similar sites found: 148
This union binding pocket(no: 1) in the query (biounit: 1xmy.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1L0I PSR 0.001958 0.45282 None
2 2AMT GPP 0.008629 0.42936 None
3 4C2X NHW 0.04221 0.40788 1.25628
4 3VSS FRU 0.003783 0.40597 1.25628
5 2WR1 NAG 0.008412 0.40947 1.75879
6 4G8R 96P 0.007688 0.41811 1.8617
7 4OKZ 3E9 0.02483 0.40148 1.91781
8 2I0G I0G 0.03175 0.42195 1.94553
9 3E7O 35F 0.01105 0.42925 2.01005
10 4U63 FAD 0.03354 0.40167 2.01005
11 1BUC CAA 0.0244 0.40483 2.08877
12 3BEJ MUF 0.0233 0.40288 2.10084
13 4K38 SAM 0.01206 0.41219 2.16216
14 4JZX 476 0.01368 0.40563 2.20994
15 2PX6 DH9 0.004787 0.428 2.21519
16 1J78 OLA 0.005123 0.40142 2.26131
17 3E8T UQ8 0.04589 0.41586 2.27273
18 1YOK P6L 0.009923 0.43754 2.34375
19 1YMT DR9 0.007522 0.43526 2.43902
20 1UBY DMA 0.008572 0.41763 2.45232
21 2GJ3 FAD 0.0201 0.40114 2.5
22 1YP0 PEF 0.01454 0.41326 2.51046
23 1IID NHM 0.01165 0.43796 2.51256
24 3TDC 0EU 0.003221 0.42457 2.51256
25 2OBD PCW 0.01614 0.42069 2.51256
26 3FUR Z12 0.02179 0.42778 2.57353
27 3G9E RO7 0.01383 0.42773 2.58303
28 4U0S ADP 0.01324 0.40424 2.61628
29 1BGQ RDC 0.02611 0.40604 2.66667
30 2OKL BB2 0.01165 0.41105 2.7027
31 2AX9 BHM 0.03735 0.41076 2.73438
32 1OLM VTQ 0.02349 0.40842 2.76382
33 4TV1 36M 0.01033 0.40703 2.78884
34 5V3Y 5V8 0.009482 0.40669 2.7972
35 1FM9 9CR 0.01614 0.40767 2.94118
36 4IEH 1E9 0.01387 0.41587 2.95858
37 4POJ 2VP 0.02147 0.40621 3.0303
38 4B7P 9UN 0.02016 0.42961 3.04348
39 3VHZ SOG 0.01323 0.435 3.05344
40 3VHZ L2P GLC MAN SGA 0.0149 0.435 3.05344
41 1ZDU P3A 0.003624 0.44858 3.26531
42 4DV8 0LX 0.04514 0.40158 3.26633
43 2A1L PCW 0.01765 0.43103 3.33333
44 2YNC YNC 0.0457 0.40229 3.38542
45 3SVJ 4LI 0.007913 0.4249 3.44828
46 5HCN DAO 0.008377 0.41148 3.44828
47 3PE2 E1B 0.04411 0.41022 3.56083
48 2FP2 TSA 0.005512 0.42907 3.61446
49 5DCH 1YO 0.002457 0.44152 3.64583
50 4DSG FAD 0.03894 0.42488 3.76884
51 4DSG UDP 0.03963 0.42326 3.76884
52 5G3N X28 0.007781 0.42527 3.93701
53 2EW5 Y12 0.01109 0.41401 4.0201
54 4ZW3 4S9 0.03668 0.4064 4.0201
55 5B4B LP5 0.00819 0.4347 4.03226
56 4RC8 STE 0.005892 0.43305 4.05405
57 2E2R 2OH 0.01375 0.42898 4.09836
58 5V13 JH3 0.008792 0.41901 4.16667
59 1I0B PEL 0.006184 0.42524 4.21687
60 4QOM PYG 0.01086 0.41626 4.27136
61 1NP7 FAD 0.02479 0.40851 4.27136
62 3JRS A8S 0.003331 0.43571 4.32692
63 5IF4 6AK 0.0126 0.42372 4.40252
64 3KDJ A8S 0.01652 0.4054 4.45545
65 1NHZ 486 0.02574 0.40069 4.64286
66 2Z7I 742 0.01684 0.4472 4.70588
67 4INB 1F6 0.01055 0.41689 4.79452
68 2VWA PTY 0.006205 0.42533 4.9505
69 3KXC PLM 0.01242 0.41981 5.06329
70 4RHP PEF 0.00201 0.44643 5.10638
71 2ZCQ B65 0.006208 0.45546 5.11945
72 3ZJQ NCA 0.01269 0.40409 5.12821
73 4UCC ZKW 0.01148 0.41589 5.15021
74 5ERM 210 0.01499 0.40378 5.23416
75 3R9V DXC 0.008829 0.43043 5.24476
76 3VRV YSD 0.008256 0.45234 5.27638
77 4COL DTP 0.007997 0.41708 5.27638
78 4ZBR DIF 0.02822 0.41031 5.27638
79 4ZBR NPS 0.02686 0.41031 5.27638
80 4ZOM 4Q3 0.02181 0.44313 5.33333
81 4OMJ 2TX 0.02518 0.41292 5.39568
82 1XW6 GSH 0.03557 0.41007 5.50459
83 5IR4 ZPE 0.00864 0.44681 5.52764
84 4OIC A8S 0.01329 0.40624 5.52764
85 2Q8H TF4 0.005876 0.40719 5.77889
86 1OUK 084 0.04444 0.4354 6.01093
87 2E9L BGC 0.0298 0.4142 6.28141
88 2E9L PLM 0.02858 0.4142 6.28141
89 2E9L OLA 0.0298 0.4142 6.28141
90 3WCA FPS 0.02127 0.41065 6.30137
91 1R5L VIV 0.006372 0.43456 6.48855
92 1EM6 CP4 0.0183 0.45716 6.53266
93 1YKD CMP 0.01916 0.40035 6.53266
94 3KP6 SAL 0.004242 0.43741 6.62252
95 5KAU RHQ 0.004502 0.43343 6.66667
96 3W68 VIV 0.005867 0.43314 6.76692
97 5V4R MGT 0.0001959 0.51188 6.79012
98 4DXJ 0M9 0.01049 0.42913 6.90608
99 3KO0 TFP 0.008482 0.40778 6.93069
100 5OCA 9QZ 0.001859 0.46317 7.14286
101 3L9R L9R 0.0215 0.41765 7.14286
102 4XIZ LPP 0.02799 0.41049 7.14286
103 3ET3 ET1 0.003379 0.44155 7.19178
104 3ET1 ET1 0.003634 0.43803 7.2165
105 3KDU NKS 0.008341 0.44367 7.22022
106 2BIF BOG 0.006937 0.42777 7.28643
107 1KPH 10A 0.01487 0.40766 7.31707
108 4NAT 2W5 0.0336 0.4114 7.5
109 5AZC PGT 0.006728 0.47541 7.66667
110 3HY9 098 0.00658 0.42526 7.69231
111 1SR7 MOF 0.0158 0.42238 7.72201
112 4OAR 2S0 0.01954 0.4035 7.75194
113 3R1V AZB 0.01862 0.40937 7.87402
114 3KMZ EQO 0.0009256 0.48041 7.89474
115 2C43 COA 0.02422 0.40203 8.04954
116 4ZGM 32M 0.002806 0.44885 8.19672
117 2BJ4 OHT 0.009061 0.4202 8.33333
118 4NKW PLO 0.016 0.40608 9.10931
119 3Q8G PEE 0.04723 0.41449 9.375
120 1Q1Y BB2 0.01351 0.40381 9.42408
121 3ZCB ATP 0.007462 0.41639 9.59596
122 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.02 0.40625 9.86842
123 1BWO LPC 0.004723 0.43239 10
124 4P6X HCY 0.005504 0.44749 10.1961
125 5CHR 4NC 0.0002316 0.49043 10.219
126 1HK8 DGT 0.01663 0.4034 10.5528
127 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.01916 0.4291 11
128 5U98 1KX 0.02838 0.41721 11.1111
129 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.02155 0.41414 11.1111
130 5L2J 6UL 0.02242 0.43841 11.2245
131 5L2J 70E 0.02354 0.43841 11.2245
132 3G08 FEE 0.01238 0.44669 11.5789
133 3SQP 3J8 0.006072 0.42552 12.0603
134 1FP1 HCC 0.007831 0.42151 12.0968
135 1JGS SAL 0.01577 0.43431 13.0435
136 1N8V BDD 0.01123 0.40551 13.3929
137 2Y69 CHD 0.009604 0.41374 13.8158
138 2D5Z L35 0.04424 0.42761 15.0685
139 2QZT PLM 0.03592 0.40012 17.1171
140 5UGW GSH 0.0009797 0.43357 17.7143
141 2WOR 2AN 0.001767 0.40863 18
142 2DYR PGV 0.04679 0.4027 19.2661
143 5MWE TCE 0.002084 0.44105 24.6914
144 3BJC WAN 0.000000181 0.61292 36.4322
145 5EDE 5M6 0.00002989 0.51147 43.8095
146 3HR1 PF9 0.00000132 0.48845 44.2105
147 4QGE 35O 0.00000006662 0.65759 45.7286
148 3TGE TGE 0.0000008023 0.67569 47.8528
Pocket No.: 2; Query (leader) PDB : 1XMY; Ligand: ROL; Similar sites found: 21
This union binding pocket(no: 2) in the query (biounit: 1xmy.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.02706 0.40156 None
2 4F4S EFO 0.01395 0.40061 None
3 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.03131 0.40323 1.64384
4 5L7G 6QE 0.02561 0.4008 1.96721
5 2HFP NSI 0.0269 0.40121 2.48227
6 3V49 PK0 0.02682 0.40272 2.63158
7 4IGH 1EA 0.0352 0.42795 2.68817
8 4IGH ORO 0.0352 0.42795 2.68817
9 4IGH FMN 0.0352 0.42795 2.68817
10 3H0A D30 0.03067 0.40242 3.07018
11 4OYA 1VE 0.04458 0.42096 3.51759
12 1W96 S1A 0.02096 0.40023 3.51759
13 2QE4 JJ3 0.0439 0.41487 5.64516
14 5JNN 6LM 0.02621 0.40179 6.31579
15 3GKJ HC3 0.01605 0.40778 6.46552
16 3ANP DAO 0.02774 0.40196 6.86275
17 4RW3 TDA 0.03659 0.40406 6.95364
18 4LSJ LSJ 0.0241 0.40057 6.97674
19 2BW7 APC 0.04188 0.41671 9.58904
20 2BW7 ECS 0.04635 0.41212 9.58904
21 5JO1 6LM 0.02023 0.40274 11.8919
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