Receptor
PDB id Resolution Class Description Source Keywords
1Q4K 2.3 Å EC: 2.7.11.21 THE POLO-BOX DOMAIN OF PLK1 IN COMPLEX WITH A PHOSPHO- PEPTIDE HOMO SAPIENS SIX-STRANDED ANTI-PARALLEL BETA SHEET WITH ONE ALPHA HELIX TRANSFERASE
Ref.: THE CRYSTAL STRUCTURE OF THE HUMAN POLO-LIKE KINASE-1 POLO BOX DOMAIN AND ITS PHOSPHO-PEPTIDE COMPLEX. EMBO J. V. 22 5757 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MET GLN SER TPO PRO LEU D:1;
E:1;
F:1;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 280 nM
738.777 n/a S(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4O6W 1.45 Å EC: 2.7.11.21 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 (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1Q4K Kd = 280 nM MET GLN SER TPO PRO LEU n/a n/a
2 3HIK Kd = 0.262 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 ic50 = 0.001 uM 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 3BZI Kd = 1.05 mM LEU LEU CYS SER TPO PRO ASN GLY LEU n/a n/a
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1Q4K Kd = 280 nM MET GLN SER TPO PRO LEU n/a n/a
2 3HIK Kd = 0.262 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 ic50 = 0.001 uM 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 3BZI Kd = 1.05 mM LEU LEU CYS SER TPO PRO ASN GLY LEU n/a n/a
25 3P34 - ACE MET GLN SER TPO PRO LEU NH2 n/a n/a
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1Q4K Kd = 280 nM MET GLN SER TPO PRO LEU n/a n/a
2 3HIK Kd = 0.262 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 ic50 = 0.001 uM 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 3BZI Kd = 1.05 mM LEU LEU CYS SER TPO PRO ASN GLY LEU n/a n/a
25 3P34 - ACE MET GLN SER TPO PRO LEU NH2 n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MET GLN SER TPO PRO LEU; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 MET GLN SER TPO PRO LEU 1 1
2 PRO MET GLN SER TPO PRO LEU 0.785124 0.971831
3 ACE MET GLN SER TPO PRO LEU NH2 0.719008 0.985714
4 LEU LEU CYS SER TPO PRO ASN GLY LEU 0.612403 0.942857
5 ACE MET GLN SER SEP PRO LEU NH2 0.537313 0.971429
6 MET LEU LEU SER VAL PRO LEU LEU LEU GLY 0.519685 0.855072
7 GLN ALA SER TPO PRO ARG NIT 0.513158 0.732558
8 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.510067 0.888889
9 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.478528 0.820513
10 SER MET PRO GLU LEU SER PRO VAL LEU 0.471831 0.833333
11 ARG SER ALA SEP GLU PRO SER LEU 0.466667 0.842105
12 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.464286 0.883117
13 LYS PRO SEP GLN GLU LEU 0.44697 0.859155
14 ILE MET ASP GLN VAL PRO PHE SER VAL 0.44586 0.835616
15 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.44 0.74026
16 PTR VAL PRO MET LEU 0.43662 0.813333
17 SER LEU ILE PRO TPO PRO ASP LYS 0.436242 0.876712
18 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.426573 0.791667
19 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.425676 0.74026
20 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.422078 0.853333
21 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.416667 0.774648
22 ARG SER HIS SEP SER PRO ALA SER LEU GLN 0.414201 0.810127
23 SER HIS SEP SER PRO ALA SER LEU 0.412903 0.826667
24 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.412903 0.831169
25 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.411765 0.74026
26 SER HIS SEP SER PRO ALA SER LEU GLN 0.411043 0.853333
27 ARG ARG GLN ARG SEP ALA PRO 0.410448 0.821918
28 ASN LEU VAL PRO MET VAL ALA THR VAL 0.409396 0.84507
29 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.408163 0.788732
30 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.406897 0.774648
31 SER ARG ASP HIS SER ARG THR PRO MET 0.406061 0.775
32 SER GLU CYS THR THR PRO CYS 0.404412 0.8
33 ARG THR PRO SEP LEU PRO THR 0.402685 0.828947
34 THR PRO GLN ASP LEU ASN THR MET LEU 0.401316 0.833333
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: 10
This union binding pocket(no: 1) in the query (biounit: 4o6w.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PVC ILE SER GLU VAL 0.003809 0.42271 2.1097
2 1J78 OLA 0.003417 0.41105 2.53165
3 4DS0 A2G GAL NAG FUC 0.01819 0.42784 3.06748
4 3SQP 3J8 0.01961 0.40878 4.21941
5 3RV5 DXC 0.0009896 0.54397 5.61798
6 2P3I MNA 0.006578 0.43148 6.21118
7 2BVE PH5 0.002146 0.47126 7.56302
8 5V4R MGT 0.008373 0.42711 12.3457
9 4O4Z N2O 0.03711 0.40312 16.8831
10 4LO2 GAL BGC 0.03911 0.40216 25.8503
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