Receptor
PDB id Resolution Class Description Source Keywords
3FHR 1.9 Å EC: 2.7.11.1 HIGH RESOLUTION CRYSTAL STRUCTURE OF MITOGEN-ACTIVATED PROTE ACTIVATED PROTEIN KINASE 3 (MK3)-INHIBITOR COMPLEX HOMO SAPIENS KINASE-INHIBITOR COMPLEX ATP-BINDING KINASE NUCLEOTIDE-BINUCLEUS PHOSPHOPROTEIN SERINE/THREONINE-PROTEIN KINASE TRANSFERASE
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURE OF HUMAN MAPKAP K IN COMPLEX WITH A HIGH AFFINITY LIGAND PROTEIN SCI. V. 19 168 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P4O A:1;
Valid;
none;
submit data
340.378 C21 H16 N4 O c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FHR 1.9 Å EC: 2.7.11.1 HIGH RESOLUTION CRYSTAL STRUCTURE OF MITOGEN-ACTIVATED PROTE ACTIVATED PROTEIN KINASE 3 (MK3)-INHIBITOR COMPLEX HOMO SAPIENS KINASE-INHIBITOR COMPLEX ATP-BINDING KINASE NUCLEOTIDE-BINUCLEUS PHOSPHOPROTEIN SERINE/THREONINE-PROTEIN KINASE TRANSFERASE
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURE OF HUMAN MAPKAP K IN COMPLEX WITH A HIGH AFFINITY LIGAND PROTEIN SCI. V. 19 168 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 3FHR - P4O C21 H16 N4 O c1ccc2c(c1....
2 3R1N - 05B C22 H21 N5 O3 c1cc2c(cc1....
3 3SHE - I85 C24 H22 F3 N5 O2 c1cc(cc(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 3FHR - P4O C21 H16 N4 O c1ccc2c(c1....
2 3R1N - 05B C22 H21 N5 O3 c1cc2c(cc1....
3 3SHE - I85 C24 H22 F3 N5 O2 c1cc(cc(c1....
4 3M2W ic50 < 0.003 uM L8I C23 H21 F N4 O CN1CC2(C1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 3FHR - P4O C21 H16 N4 O c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: P4O; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 P4O 1 1
2 0SY 0.481013 0.97561
Similar Ligands (3D)
Ligand no: 1; Ligand: P4O; Similar ligands found: 31
No: Ligand Similarity coefficient
1 N5Q 0.9320
2 WTI 0.9166
3 BAK 0.9158
4 8QK 0.9015
5 3D9 0.9015
6 0BX 0.9005
7 BAO 0.8973
8 KC5 0.8945
9 0J6 0.8913
10 0BY 0.8895
11 55C 0.8866
12 YM7 0.8812
13 3DL 0.8808
14 9YD 0.8779
15 6ZM 0.8766
16 BAH 0.8761
17 6EZ 0.8747
18 DZ9 0.8745
19 8QH 0.8722
20 W64 0.8710
21 U3M 0.8679
22 B8O 0.8669
23 BAI 0.8631
24 W80 0.8605
25 VGK 0.8602
26 ZQC 0.8585
27 T3M 0.8583
28 O4G 0.8568
29 2WF 0.8567
30 BOZ 0.8549
31 04G GAL 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FHR; Ligand: P4O; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 3fhr.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 6JKM ADP 27.0833
2 4IDT T28 28.2738
3 4IDT T28 28.2738
4 4BHN BH9 28.7425
5 2ZV2 609 35.5705
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