Receptor
PDB id Resolution Class Description Source Keywords
5DMS 1.9 Å EC: 2.7.1.- MOUSE POLO-BOX DOMAIN AND EMI2 (169-177) MUS MUSCULUS PLK1 EMI2 PROTEIN KINASE MEIOSIS TRANSFERASE-METAL BINDIPROTEIN COMPLEX
Ref.: STRUCTURAL BASIS FOR RECOGNITION OF EMI2 BY POLO-LI 1 AND DEVELOPMENT OF PEPTIDOMIMETICS BLOCKING OOCYT MATURATION AND FERTILIZATION. SCI REP V. 5 14626 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PHE SER GLN HIS LYS THR SER TPO ILE B:173;
D:169;
 Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.474;
Atoms found LESS than expected: % Diff = 0.013;
 Kd = 29.58 uM
1112.15 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4O6W 1.45 Å EC: 2.7.1.- PEPTIDE-BASED INHIBITORS OF PLK1 POLO-BOX DOMAIN HOMO SAPIENS POLO BOX DOMAIN PHOSPHO-PEPTIDE BINDING PHOSPHOPEPTIDE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: MONO-ANIONIC PHOSPHOPEPTIDES PRODUCED BY UNEXPECTED HISTIDINE ALKYLATION EXHIBIT HIGH PLK1 POLO-BOX DOMAIN-BINDING AFFINITIES AND ENHANCED ANTIPROLIFER EFFECTS IN HELA CELLS. BIOPOLYMERS V. 102 444 2014
Members (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1Q4K Kd = 280 nM MET GLN SER TPO PRO LEU n/a n/a
2 3HIK Kd = 0.445 uM ACE PRO LEU HIS SER TPO n/a n/a
3 4X9V ic50 = 0.014 uM 4KY LEU 56A SER TPO NH2 n/a n/a
4 3FVH Kd = 0.447 uM ACE LEU HIS SER TPO ALA NH2 n/a n/a
5 5DNJ - 707 56A SER TPO NH2 n/a n/a
6 1UMW Kd = 280 nM PRO MET GLN SER TPO PRO LEU n/a n/a
7 4RCP ic50 = 4.42 uM ACE 56A SER TPO NH2 n/a n/a
8 4LKL ic50 = 0.82 uM ACE PRO LEU HIS SER TPO MET NH2 ADM n/a n/a
9 4LKM ic50 = 0.46 uM 5PV ACE PRO LEU HIS SER TPO MET NH2 LYT n/a n/a
10 3C5L - PRO PRO HIS SER TPO n/a n/a
11 4E67 - HCI PRO LEU HIS SER TPO ALA NH2 n/a n/a
12 3P2Z - ACE PRO LEU HIS SER TPO ALA NH2 n/a n/a
13 4WHK - YAC 56A SER TPO NH2 n/a n/a
14 4X9W ic50 = 0.14 uM LEU 3ZH SER TPO NH2 n/a n/a
15 4WHH ic50 = 0.04 uM QAC 56A SER TPO NH2 n/a n/a
16 4DFW ic50 = 0.014 uM ACE 0LF LEU HIS SER TPO NH2 n/a n/a
17 3RQ7 ic50 = 0.017 uM ACE PRO LEU 56A SER TPO NH2 n/a n/a
18 5DMS Kd = 29.58 uM PHE SER GLN HIS LYS THR SER TPO ILE n/a n/a
19 3P36 Kd = 2.14 uM ACE ASP PRO PRO LEU HIS SER TPO ALA NH2 n/a n/a
20 4X9R ic50 = 0.015 uM 4L0 LEU 56A SER TPO NH2 n/a n/a
21 3P35 - ACE MET GLN SER SEP PRO LEU NH2 n/a n/a
22 4O6W Kd = 3 nM ACE PRO LEU 2SO SER TPO NH2 n/a n/a
23 4HY2 - 1C3 LEU HIS SER TPO MET NH2 n/a n/a
24 6AX4 - N7P LEU 56A SER TPO AML n/a n/a
25 3BZI Kd = 1.8 uM LEU LEU CYS SER TPO PRO ASN GLY LEU n/a n/a
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1Q4K Kd = 280 nM MET GLN SER TPO PRO LEU n/a n/a
2 3HIK Kd = 0.445 uM ACE PRO LEU HIS SER TPO n/a n/a
3 4X9V ic50 = 0.014 uM 4KY LEU 56A SER TPO NH2 n/a n/a
4 3FVH Kd = 0.447 uM ACE LEU HIS SER TPO ALA NH2 n/a n/a
5 5DNJ - 707 56A SER TPO NH2 n/a n/a
6 1UMW Kd = 280 nM PRO MET GLN SER TPO PRO LEU n/a n/a
7 4RCP ic50 = 4.42 uM ACE 56A SER TPO NH2 n/a n/a
8 4LKL ic50 = 0.82 uM ACE PRO LEU HIS SER TPO MET NH2 ADM n/a n/a
9 4LKM ic50 = 0.46 uM 5PV ACE PRO LEU HIS SER TPO MET NH2 LYT n/a n/a
10 3C5L - PRO PRO HIS SER TPO n/a n/a
11 4E67 - HCI PRO LEU HIS SER TPO ALA NH2 n/a n/a
12 3P2Z - ACE PRO LEU HIS SER TPO ALA NH2 n/a n/a
13 4WHK - YAC 56A SER TPO NH2 n/a n/a
14 4X9W ic50 = 0.14 uM LEU 3ZH SER TPO NH2 n/a n/a
15 4WHH ic50 = 0.04 uM QAC 56A SER TPO NH2 n/a n/a
16 4DFW ic50 = 0.014 uM ACE 0LF LEU HIS SER TPO NH2 n/a n/a
17 3RQ7 ic50 = 0.017 uM ACE PRO LEU 56A SER TPO NH2 n/a n/a
18 5DMS Kd = 29.58 uM PHE SER GLN HIS LYS THR SER TPO ILE n/a n/a
19 3P36 Kd = 2.14 uM ACE ASP PRO PRO LEU HIS SER TPO ALA NH2 n/a n/a
20 4X9R ic50 = 0.015 uM 4L0 LEU 56A SER TPO NH2 n/a n/a
21 3P35 - ACE MET GLN SER SEP PRO LEU NH2 n/a n/a
22 4O6W Kd = 3 nM ACE PRO LEU 2SO SER TPO NH2 n/a n/a
23 4HY2 - 1C3 LEU HIS SER TPO MET NH2 n/a n/a
24 6AX4 - N7P LEU 56A SER TPO AML n/a n/a
25 3BZI Kd = 1.8 uM LEU LEU CYS SER TPO PRO ASN GLY LEU n/a n/a
26 3P34 - ACE MET GLN SER TPO PRO LEU NH2 n/a n/a
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1Q4K Kd = 280 nM MET GLN SER TPO PRO LEU n/a n/a
2 3HIK Kd = 0.445 uM ACE PRO LEU HIS SER TPO n/a n/a
3 4X9V ic50 = 0.014 uM 4KY LEU 56A SER TPO NH2 n/a n/a
4 3FVH Kd = 0.447 uM ACE LEU HIS SER TPO ALA NH2 n/a n/a
5 5DNJ - 707 56A SER TPO NH2 n/a n/a
6 1UMW Kd = 280 nM PRO MET GLN SER TPO PRO LEU n/a n/a
7 4RCP ic50 = 4.42 uM ACE 56A SER TPO NH2 n/a n/a
8 4LKL ic50 = 0.82 uM ACE PRO LEU HIS SER TPO MET NH2 ADM n/a n/a
9 4LKM ic50 = 0.46 uM 5PV ACE PRO LEU HIS SER TPO MET NH2 LYT n/a n/a
10 3C5L - PRO PRO HIS SER TPO n/a n/a
11 4E67 - HCI PRO LEU HIS SER TPO ALA NH2 n/a n/a
12 3P2Z - ACE PRO LEU HIS SER TPO ALA NH2 n/a n/a
13 4WHK - YAC 56A SER TPO NH2 n/a n/a
14 4X9W ic50 = 0.14 uM LEU 3ZH SER TPO NH2 n/a n/a
15 4WHH ic50 = 0.04 uM QAC 56A SER TPO NH2 n/a n/a
16 4DFW ic50 = 0.014 uM ACE 0LF LEU HIS SER TPO NH2 n/a n/a
17 3RQ7 ic50 = 0.017 uM ACE PRO LEU 56A SER TPO NH2 n/a n/a
18 5DMS Kd = 29.58 uM PHE SER GLN HIS LYS THR SER TPO ILE n/a n/a
19 3P36 Kd = 2.14 uM ACE ASP PRO PRO LEU HIS SER TPO ALA NH2 n/a n/a
20 4X9R ic50 = 0.015 uM 4L0 LEU 56A SER TPO NH2 n/a n/a
21 3P35 - ACE MET GLN SER SEP PRO LEU NH2 n/a n/a
22 4O6W Kd = 3 nM ACE PRO LEU 2SO SER TPO NH2 n/a n/a
23 4HY2 - 1C3 LEU HIS SER TPO MET NH2 n/a n/a
24 6AX4 - N7P LEU 56A SER TPO AML n/a n/a
25 3BZI Kd = 1.8 uM LEU LEU CYS SER TPO PRO ASN GLY LEU n/a n/a
26 3P34 - ACE MET GLN SER TPO PRO LEU NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PHE SER GLN HIS LYS THR SER TPO ILE; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 PHE SER GLN HIS LYS THR SER TPO ILE 1 1
2 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.512821 0.811594
3 HIS LYS LEU VAL GLN LEU LEU THR THR THR 0.486667 0.797101
4 LYS SER HIS GLN GLU 0.478873 0.75
5 ALA ILE PHE GLN SER SER MET THR LYS 0.474359 0.694444
6 PHE SER HIS PRO GLN ASN THR 0.469512 0.77027
7 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.467066 0.726027
8 SER ILE ILE GLN PHE GLU HIS LEU 0.464968 0.797101
9 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 0.464286 0.873239
10 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.460227 0.842857
11 ACE PHE HIS THR ABA NH2 0.457143 0.720588
12 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.45625 0.753623
13 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.452941 0.712329
14 PHE LEU SER THR LYS 0.447552 0.691176
15 ALA SER ASN GLU HIS MET GLU THR MET 0.442308 0.75
16 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.440476 0.712329
17 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.436782 0.753425
18 THR LYS ASN TYR LYS GLN THR SER VAL 0.433962 0.704225
19 GLU LYS VAL HIS VAL GLN 0.433333 0.695652
20 GLU GLN TYR LYS PHE TYR SER VAL 0.432258 0.680556
21 HCI PRO LEU HIS SER TPO ALA NH2 0.430233 0.891892
22 ALA LYS PHE ARG HIS ASP 0.429487 0.708333
23 SER HIS LYS ILE ASP ASN LEU ASP 0.429448 0.811594
24 ACE LEU HIS SER TPO ALA NH2 0.428571 0.855072
25 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.427746 0.756757
26 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.426035 0.708333
27 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.423077 0.7625
28 ACE PHE HIS THR ALA NH2 0.41958 0.705882
29 VAL VAL SER HIS PHE ASN ASP 0.419355 0.753623
30 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.418182 0.702703
31 HIS LEU TYR PHE SER SEP ASN 0.415663 0.861111
32 THR LYS ASN TYR LYS GLN PHE SER VAL 0.414013 0.694444
33 TYR GLN SER LYS LEU 0.413793 0.676056
34 THR PHE LYS LYS THR ASN 0.413793 0.705882
35 TYR HIS SEP VAL VAL ARG TYR ALA 0.412791 0.826667
36 ARG HIS LYS ALY LEU MET PHE LYS 0.412791 0.649351
37 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.411765 0.716216
38 PRO HIS PRO PHE HIS STA VAL ILE HIS LYS 0.410714 0.826087
39 CYS THR PHE LYS THR LYS THR ASN 0.409396 0.695652
40 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.408163 0.638889
41 ACE 0LF LEU HIS SER TPO NH2 0.408046 0.857143
42 LEU SER SER PRO VAL THR LYS SER PHE 0.405882 0.716216
43 HIS MET THR GLU VAL VAL ARG HIS CYS 0.404624 0.727273
44 PHE CYS HIS PRO GLN ASN THR NH2 0.401163 0.756757
45 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.401099 0.810811
46 TYR TYR SER ILE ALA PRO HIS SER ILE 0.4 0.766234
47 ILE LEU MET GLU HIS ILE HIS LYS LEU 0.4 0.69863
Similar Ligands (3D)
Ligand no: 1; Ligand: PHE SER GLN HIS LYS THR SER TPO ILE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4O6W; Ligand: ACE PRO LEU 2SO SER TPO NH2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4o6w.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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