Receptor
PDB id Resolution Class Description Source Keywords
3P2Z 1.79 Å EC: 2.7.11.21 POLO-LIKE KINASE I POLO-BOX DOMAIN IN COMPLEX WITH PLHSPTA PHOSPHOPEPTIDE FROM PBIP1 HOMO SAPIENS PHOSPHOPROTEIN BINDING DOMAIN PLK1 KINASE TRANSFERASE
Ref.: FROM CRYSTAL PACKING TO MOLECULAR RECOGNITION: PRED AND DISCOVERY OF A BINDING SITE ON THE SURFACE OF P KINASE 1 ANGEW.CHEM.INT.ED.ENGL. V. 50 4003 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE PRO LEU HIS SER TPO ALA NH2 B:73;
Valid;
none;
submit data
745.728 n/a [P+](...
GOL A:595;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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: ACE PRO LEU HIS SER TPO ALA NH2; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PRO LEU HIS SER TPO ALA NH2 1 1
2 ACE PRO LEU HIS SER TPO MET NH2 0.831858 0.959459
3 ACE PRO LEU HIS SER TPO 0.831776 0.986111
4 HCI PRO LEU HIS SER TPO ALA NH2 0.764228 0.932432
5 ACE LEU HIS SER TPO ALA NH2 0.663717 0.84507
6 ACE PRO LEU HIS SER TPO MET NH2 ADM 0.651852 0.875
7 ACE ASP PRO PRO LEU HIS SER TPO ALA NH2 0.646154 0.971831
8 5PV ACE PRO LEU HIS SER TPO MET NH2 LYT 0.594595 0.921053
9 1C3 LEU HIS SER TPO MET NH2 0.576389 0.876543
10 ACE 0LF LEU HIS SER TPO NH2 0.568345 0.946667
11 ACE PRO LEU 56A SER TPO NH2 0.537931 0.959459
12 ACE PRO LEU 2SO SER TPO NH2 0.537931 0.946667
13 PRO PRO HIS SER TPO 0.449275 0.916667
14 PHE ASN GLU LEU SER HIS LEU 0.420635 0.684932
15 ARG ALA HIS SEP SER PRO ALA SER LEU GLN 0.414474 0.944444
16 GLY SER SER HIS HIS HIS HIS HIS 0.401709 0.671233
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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