Receptor
PDB id Resolution Class Description Source Keywords
3p35 2.09 Å EC: 2.7.1.- POLO-LIKE KINASE I POLO-BOX DOMAIN IN COMPLEX WITH MQSPSPL PHOSPHOPEPTIDE 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 MET GLN SER SEP PRO LEU NH2 D:0;
E:0;
 Valid;
Valid;
 none;
none;
 submit data
781.802 n/a S(CCC...
GOL A:595;
A:596;
B:595;
B:596;
B:597;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
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: 2.7.1.- 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 MET GLN SER SEP PRO LEU NH2; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE MET GLN SER SEP PRO LEU NH2 1 1
2 PRO MET GLN SER TPO PRO LEU 0.528986 0.944444
3 LYS PRO SEP GLN GLU LEU 0.52459 0.885714
4 MET GLN SER TPO PRO LEU 0.518519 0.971429
5 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.493827 0.883117
6 ALA CYS SEP PRO GLN PHE GLY 0.485714 0.859155
7 ILE MET ASP GLN VAL PRO PHE SER VAL 0.457516 0.835616
8 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.441379 0.753247
9 SER MET PRO GLU LEU SER PRO VAL LEU 0.441176 0.847222
10 THR PRO GLN ASP LEU ASN THR MET LEU 0.440559 0.808219
11 ACE ASP PTR ALA GLU PRO MET ASP ALA NH2 0.437909 0.828947
12 TYR SEP PRO THR SEP PRO SER 0.437037 0.779221
13 ASN ASP THR SER GLN THR SER SER PRO SER OPE 0.434211 0.837838
14 N7P THR SEP PRO SER TYR SET 0.433566 0.828947
15 PRO SER TYR SEP PRO THR SEP PRO SER 0.424658 0.779221
16 ACE CYS HIS PRO GLN ASN THR NH2 0.422535 0.736842
17 ACE PRO LEU HIS SER TPO MET NH2 0.421769 0.894737
18 PTR VAL PRO MET LEU 0.421429 0.802632
19 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.42 0.74026
20 SER HIS SEP SER PRO ALA SER LEU GLN 0.41875 0.853333
21 THR PRO TYR ASP ILE ASN GLN MET LEU 0.417722 0.75641
22 SER TYR SER PRO THR SEP PRO SER 0.417323 0.833333
23 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.415584 0.794521
24 ACE ALA SEP PRO 0.412281 0.8
25 ACE ARG THR PRO SEP LEU PRO THR PIP 0.409396 0.810127
26 ARG SER ALA SEP GLU PRO SER LEU 0.409091 0.842105
27 ACE ALA PRO GLN VAL STA VAL MET HIS PRO 0.408805 0.779221
28 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.407895 0.831169
29 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.407643 0.7375
30 ASN LYS ASN ALA ASN SEP SER PRO VAL 0.406897 0.863014
31 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.405594 0.791667
32 ARG SER LEU SEP ALA PRO GLY ASN 0.40411 0.878378
33 ARG ARG GLN ARG SEP ALA PRO 0.401515 0.847222
34 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.401408 0.788732
35 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.4 0.873239
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE MET GLN SER SEP PRO LEU NH2; Similar ligands found: 1
No: Ligand Similarity coefficient
1 ACE MET GLN SER TPO PRO LEU NH2 0.9470
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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