Receptor
PDB id Resolution Class Description Source Keywords
3P36 1.59 Å EC: 2.7.1.- POLO-LIKE KINASE I POLO-BOX DOMAIN IN COMPLEX WITH DPPLHSPTA PHOSPHOPEPTIDE FROM PBIP1 HOMO SAPIENS PHOSPHOPROTEIN BINDING DOMAIN PLK1 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 ASP PRO PRO LEU HIS SER TPO ALA NH2 B:73;
 Valid;
 none;
 Kd = 2.14 uM
800.808 n/a P(=O)...
GOL A:1;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
PO4 A:595;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
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: ACE ASP PRO PRO LEU HIS SER TPO ALA NH2; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ASP PRO PRO LEU HIS SER TPO ALA NH2 1 1
2 ACE PRO LEU HIS SER TPO ALA NH2 0.8 0.972222
3 PRO PRO HIS SER TPO 0.745902 0.943662
4 HCI PRO LEU HIS SER TPO ALA NH2 0.695652 0.958904
5 ACE PRO LEU HIS SER TPO MET NH2 0.676692 0.933333
6 ACE PRO LEU HIS SER TPO 0.653543 0.945205
7 ACE LEU HIS SER TPO ALA NH2 0.65 0.84507
8 ACE PRO LEU HIS SER TPO MET NH2 ADM 0.619048 0.875
9 5PV ACE PRO LEU HIS SER TPO MET NH2 LYT 0.561728 0.921053
10 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.5125 0.815789
11 ACE 0LF LEU HIS SER TPO NH2 0.503226 0.921053
12 1C3 LEU HIS SER TPO MET NH2 0.503145 0.853659
13 PRO PRO LEU ALA SER LYS 0.49635 0.802817
14 ARG ALA HIS SEP SER PRO ALA SER LEU GLN 0.470968 0.971831
15 ACE PRO LEU 2SO SER TPO NH2 0.462963 0.921053
16 ACE PRO LEU 56A SER TPO NH2 0.450617 0.933333
17 SER HIS SEP SER PRO ALA SER LEU GLN 0.443114 0.971831
18 SER HIS SEP SER PRO ALA SER LEU 0.440252 0.985714
19 ARG SER HIS SEP SER PRO ALA SER LEU GLN 0.429379 0.92
20 HIS PRO HIS LEU SER 13E ALA HIS 0.424242 0.714286
21 TYR TYR SER ILE ALA PRO HIS SER ILE 0.420732 0.805195
22 TYR TYR SER ILE ILE PRO HIS SER ILE 0.41358 0.805195
23 HIS SER LEU PHE HIS PUK THR PRO 0.412791 0.851351
24 PRO HIS ARG VAL 0.407407 0.694444
25 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.403409 0.743243
26 LYS PRO HIS SER ASP 0.402685 0.805556
27 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.4 0.805195
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE ASP PRO PRO LEU HIS SER TPO ALA NH2; 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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