Receptor
PDB id Resolution Class Description Source Keywords
1XM4 2.31 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B IN COMPLEX WI PICLAMILAST HOMO SAPIENS PDE4B PICLAMILAST 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...
PIL A:1003;
B:1003;
Valid;
Valid;
none;
none;
ic50 = 0.041 nM
381.253 C18 H18 Cl2 N2 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
1XM4 2.31 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B IN COMPLEX WI PICLAMILAST HOMO SAPIENS PDE4B PICLAMILAST 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 1XM4 ic50 = 0.041 nM PIL C18 H18 Cl2 N2 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 1XM4 ic50 = 0.041 nM PIL C18 H18 Cl2 N2 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 1XM4 ic50 = 0.041 nM PIL C18 H18 Cl2 N2 O3 COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PIL; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PIL 1 1
2 3GJ 0.505747 0.709677
3 ROF 0.476744 0.773585
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XM4; Ligand: PIL; Similar sites found: 100
This union binding pocket(no: 1) in the query (biounit: 1xm4.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3E7O 35F 0.01481 0.41459 2.01005
2 3V66 D3A 0.0223 0.41523 2.05882
3 2C9E PID 0.01291 0.40768 2.14067
4 3OKI OKI 0.008172 0.43749 2.14592
5 2PX6 DH9 0.009051 0.40587 2.21519
6 4OPC PGT 0.03573 0.4362 2.26131
7 1YOK P6L 0.01306 0.42305 2.34375
8 3FUR Z12 0.02761 0.41478 2.57353
9 2OKL BB2 0.0103 0.40525 2.7027
10 1OLM VTQ 0.02147 0.40143 2.76382
11 4IEH 1E9 0.01437 0.407 2.95858
12 1PZO CBT 0.03767 0.4026 3.04183
13 4B7P 9UN 0.02789 0.41455 3.04348
14 3VHZ L2P GLC MAN SGA 0.03849 0.40561 3.05344
15 3VHZ SOG 0.0343 0.40561 3.05344
16 1WS1 BB2 0.01116 0.40161 3.20513
17 1ZDU P3A 0.007553 0.42355 3.26531
18 4DV8 0LX 0.02506 0.40771 3.26633
19 2A1L PCW 0.03613 0.40705 3.33333
20 5HCN DAO 0.006875 0.42071 3.44828
21 3SVJ 4LI 0.01094 0.40947 3.44828
22 2YOO K2B 0.01442 0.40026 3.51759
23 3PE2 E1B 0.03741 0.40708 3.56083
24 2FP2 TSA 0.006995 0.41509 3.61446
25 5DCH 1YO 0.002155 0.45001 3.64583
26 2FKW RG1 0.009964 0.41912 3.77358
27 1S17 GNR 0.00701 0.41505 3.88889
28 5G3N X28 0.01306 0.40579 3.93701
29 5ECP MET 0.0398 0.40137 4.0201
30 5ECP JAA 0.0398 0.40137 4.0201
31 5ECP ATP 0.04143 0.40137 4.0201
32 5B4B LP5 0.01043 0.42085 4.03226
33 4RC8 STE 0.006921 0.42067 4.05405
34 2E2R 2OH 0.02927 0.40428 4.09836
35 5V13 JH3 0.01158 0.40477 4.16667
36 5F1R 42O 0.00582 0.42905 4.21941
37 4QOM PYG 0.006659 0.41797 4.27136
38 3JRS A8S 0.004892 0.41832 4.32692
39 5IF4 6AK 0.01678 0.40937 4.40252
40 5K52 OCD 0.008129 0.41563 4.5283
41 4DR9 BB2 0.008082 0.40816 4.77387
42 5BYZ 4WE 0.007451 0.42936 4.88506
43 2C78 PUL 0.04601 0.40961 5.02513
44 3KXC PLM 0.0121 0.41213 5.06329
45 4RHP PEF 0.005736 0.41509 5.10638
46 2ZCQ B65 0.01297 0.43006 5.11945
47 4UCC ZKW 0.007567 0.43416 5.15021
48 3VRV YSD 0.03469 0.41117 5.27638
49 4ZBR NPS 0.02603 0.40357 5.27638
50 4ZBR DIF 0.02741 0.40357 5.27638
51 4ZOM 4Q3 0.01861 0.43923 5.33333
52 3G5K BB2 0.004777 0.4188 5.46448
53 1UVC STE 0.02203 0.40353 5.49451
54 2E9L OLA 0.02605 0.40988 6.28141
55 2E9L PLM 0.02817 0.40716 6.28141
56 2E9L BGC 0.02944 0.40716 6.28141
57 3WCA FPS 0.01442 0.41126 6.30137
58 1DKF BMS 0.002281 0.44375 6.38298
59 4CL6 7SB 0.0133 0.40542 6.43275
60 1R5L VIV 0.01439 0.40847 6.48855
61 1EM6 CP4 0.03227 0.43555 6.53266
62 5KAU RHQ 0.005374 0.42049 6.66667
63 3W68 VIV 0.01319 0.40723 6.76692
64 5V4R MGT 0.0002083 0.51803 6.79012
65 4DXJ 0M9 0.01824 0.40885 6.90608
66 2XSU PIE 0.02119 0.40437 7.05128
67 5OCA 9QZ 0.001273 0.48215 7.14286
68 1HG4 LPP 0.01165 0.41581 7.16846
69 3ET3 ET1 0.007043 0.41682 7.19178
70 3ET1 ET1 0.005754 0.4191 7.2165
71 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 0.01964 0.41806 7.22222
72 2BIF BOG 0.01036 0.4106 7.28643
73 5AZC PGT 0.02044 0.44017 7.66667
74 3HY9 098 0.01004 0.40768 7.69231
75 1SR7 MOF 0.02927 0.40101 7.72201
76 2HKJ RDC 0.02502 0.4008 7.78894
77 3KMZ EQO 0.00143 0.46024 7.89474
78 1P1M MET 0.009338 0.41443 8.0402
79 2X5W K2B 0.01576 0.40799 9.54774
80 3ZCB ATP 0.008572 0.40483 9.59596
81 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.01664 0.40238 9.86842
82 1BWO LPC 0.006566 0.41639 10
83 4P6X HCY 0.01217 0.42123 10.1961
84 5CHR 4NC 0.0004597 0.43273 10.219
85 3RUG DB6 0.01722 0.42458 10.9272
86 3SCM LGN 0.03124 0.41792 10.9272
87 4WO4 JLS 0.009947 0.43315 11
88 3HUJ AGH 0.01869 0.42442 11.1111
89 5U98 1KX 0.04487 0.41149 11.1111
90 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.02137 0.40668 11.1111
91 3G08 FEE 0.0165 0.43188 11.5789
92 3QUZ QUV 0.02559 0.42038 11.5789
93 3SQP 3J8 0.008187 0.42396 12.0603
94 1N8V BDD 0.0156 0.41585 13.3929
95 5MWE TCE 0.002447 0.4038 24.6914
96 3BJC WAN 0.0000001622 0.57503 36.4322
97 5EDE 5M6 0.000006134 0.53732 43.8095
98 3HR1 PF9 0.0000008961 0.6038 44.2105
99 4QGE 35O 0.00000006885 0.63593 45.7286
100 3TGE TGE 0.00000004147 0.72449 47.8528
Pocket No.: 2; Query (leader) PDB : 1XM4; Ligand: PIL; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 1xm4.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2AMT GPP 0.01755 0.40571 None
2 3DZT EAH 0.01654 0.40088 0.990099
3 4H6Q TFB 0.02331 0.40103 2.24359
4 1YMT DR9 0.02123 0.40433 2.43902
5 3LDW ZOL 0.01356 0.4177 2.52525
6 1YUC EPH 0.0179 0.40666 3.13725
7 1K7L 544 0.01425 0.41013 4.27136
8 2Z7I 742 0.02059 0.43457 4.70588
9 4RW3 TDA 0.04429 0.40397 6.95364
10 5L2J 70E 0.016 0.43988 11.2245
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