Receptor
PDB id Resolution Class Description Source Keywords
3PSL 1.7 Å EC: 2.1.1.43 FINE-TUNING THE STIMULATION OF MLL1 METHYLTRANSFERASE ACTIVI HISTONE H3 BASED PEPTIDE MIMETIC HOMO SAPIENS CHROMATIN HISTONE BETA-PROPELLER SCAFFOLDING RBBP5 MLL1NUCLEUS TRANSCRIPTION - TRANSCRIPTION INHIBITOR COMPLEX TRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: FINE-TUNING THE STIMULATION OF MLL1 METHYLTRANSFERA ACTIVITY BY A HISTONE H3-BASED PEPTIDE MIMETIC. FASEB J. V. 25 960 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE ALA ARG THR LYS GLN C:0;
D:0;
Valid;
Valid;
none;
none;
submit data
502.617 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5VFC 1.64 Å EC: 2.1.1.43 WDR5 BOUND TO INHIBITOR MM-589 HOMO SAPIENS INHIBITOR COMPLEX WD REPEAT TRANSCRIPTION TRANSCRIPTION-COMPLEX
Ref.: DISCOVERY OF A HIGHLY POTENT, CELL-PERMEABLE MACROC PEPTIDOMIMETIC (MM-589) TARGETING THE WD REPEAT DOM PROTEIN (WDR5)-MIXED LINEAGE LEUKEMIA (MLL) PROTEIN INTERACTION. J. MED. CHEM. V. 60 4818 2017
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 2G99 - ALA ARG THR MLY GLN THR ALA ARG MLY SER n/a n/a
2 6DAI - G2V C15 H17 N3 CN1CCc2c1c....
3 2CNX - ALA ARG THR MLY GLN n/a n/a
4 3UVM Kd = 0.03 uM GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG n/a n/a
5 2H6K Kd = 8.7 uM ALA ARG THR MLZ GLN THR ALA ARG LYS n/a n/a
6 2H6Q Kd = 7.8 uM ALA ARG THR M3L GLN THR ALA ARG LYS n/a n/a
7 4Y7R Kd = 9.3 uM GLU GLU ILE ASP VAL VAL SER VAL n/a n/a
8 6DAK Ki = 7.21 uM G1Y C20 H19 N3 O c1ccc(cc1)....
9 5SXM Kd = 3 nM ACE ALA ARG THR GLU VAL TYR NH2 n/a n/a
10 3PSL - ACE ALA ARG THR LYS GLN n/a n/a
11 6D9X Ki = 323 uM FZM C12 H12 N2 c1ccc(cc1)....
12 6DAS Ki = 8.37 nM G2D C24 H25 N3 O2 Cc1ccc(cc1....
13 6DAR Ki = 0.219 uM G2J C25 H27 N3 O2 COc1cccc(c....
14 5VFC ic50 = 0.9 nM 9BA C28 H44 N8 O5 [H]/N=C(NC....
15 2H13 Kd = 4.5 uM ALA ARG THR MLY GLN THR ALA ARG LYS SER n/a n/a
16 2H6N Kd = 1.02 uM ALA ARG THR MLY GLN THR ALA ARG LYS n/a n/a
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 2G99 - ALA ARG THR MLY GLN THR ALA ARG MLY SER n/a n/a
2 6DAI - G2V C15 H17 N3 CN1CCc2c1c....
3 2CNX - ALA ARG THR MLY GLN n/a n/a
4 3UVM Kd = 0.03 uM GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG n/a n/a
5 2H6K Kd = 8.7 uM ALA ARG THR MLZ GLN THR ALA ARG LYS n/a n/a
6 2H6Q Kd = 7.8 uM ALA ARG THR M3L GLN THR ALA ARG LYS n/a n/a
7 4Y7R Kd = 9.3 uM GLU GLU ILE ASP VAL VAL SER VAL n/a n/a
8 6DAK Ki = 7.21 uM G1Y C20 H19 N3 O c1ccc(cc1)....
9 5SXM Kd = 3 nM ACE ALA ARG THR GLU VAL TYR NH2 n/a n/a
10 3PSL - ACE ALA ARG THR LYS GLN n/a n/a
11 6D9X Ki = 323 uM FZM C12 H12 N2 c1ccc(cc1)....
12 6DAS Ki = 8.37 nM G2D C24 H25 N3 O2 Cc1ccc(cc1....
13 6DAR Ki = 0.219 uM G2J C25 H27 N3 O2 COc1cccc(c....
14 5VFC ic50 = 0.9 nM 9BA C28 H44 N8 O5 [H]/N=C(NC....
15 2H13 Kd = 4.5 uM ALA ARG THR MLY GLN THR ALA ARG LYS SER n/a n/a
16 2H6N Kd = 1.02 uM ALA ARG THR MLY GLN THR ALA ARG LYS n/a n/a
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2G99 - ALA ARG THR MLY GLN THR ALA ARG MLY SER n/a n/a
2 6DAI - G2V C15 H17 N3 CN1CCc2c1c....
3 2CNX - ALA ARG THR MLY GLN n/a n/a
4 3UVM Kd = 0.03 uM GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG n/a n/a
5 2H6K Kd = 8.7 uM ALA ARG THR MLZ GLN THR ALA ARG LYS n/a n/a
6 2H6Q Kd = 7.8 uM ALA ARG THR M3L GLN THR ALA ARG LYS n/a n/a
7 4Y7R Kd = 9.3 uM GLU GLU ILE ASP VAL VAL SER VAL n/a n/a
8 6DAK Ki = 7.21 uM G1Y C20 H19 N3 O c1ccc(cc1)....
9 5SXM Kd = 3 nM ACE ALA ARG THR GLU VAL TYR NH2 n/a n/a
10 3PSL - ACE ALA ARG THR LYS GLN n/a n/a
11 6D9X Ki = 323 uM FZM C12 H12 N2 c1ccc(cc1)....
12 6DAS Ki = 8.37 nM G2D C24 H25 N3 O2 Cc1ccc(cc1....
13 6DAR Ki = 0.219 uM G2J C25 H27 N3 O2 COc1cccc(c....
14 5VFC ic50 = 0.9 nM 9BA C28 H44 N8 O5 [H]/N=C(NC....
15 2H13 Kd = 4.5 uM ALA ARG THR MLY GLN THR ALA ARG LYS SER n/a n/a
16 2H6N Kd = 1.02 uM ALA ARG THR MLY GLN THR ALA ARG LYS n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE ALA ARG THR LYS GLN; Similar ligands found: 81
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ALA ARG THR LYS GLN 1 1
2 ALA ARG THR LYS GLN THR ALA ARG LYS 0.62 0.96
3 ALA ARG THR LYS GLN THR ALA ARG 0.612903 0.979592
4 ACE GLN THR ALA ARG BTK SER THR 0.607843 0.90566
5 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.590909 0.938776
6 ACE THR ARG GLU 0.56962 0.958333
7 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.553191 0.92
8 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.539326 0.816327
9 ACE GLN THR ALA ARG PRK SER THR 0.537037 0.90566
10 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.536585 0.786885
11 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.531915 0.938776
12 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.522936 0.872727
13 ACE GLN THR ALA ARG KCR SER THR 0.517857 0.923077
14 ALA THR PRK ALA ALA ARG LYS SER 0.515152 0.807692
15 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.514852 0.827586
16 ALA ALA LEU THR ARG ALA 0.50505 0.92
17 ALA GLN THR ALA ARG ALY SER THR 0.504505 0.90566
18 ACE ALA ARG THR GLU VAL TYR NH2 0.5 0.807018
19 ALA ARG 9AT 0.493976 0.958333
20 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.491228 0.774194
21 ALA ARG THR ALY GLN THR ALA 0.490385 0.923077
22 ALA ARG LYS SEP THR GLY GLY LYS 0.487179 0.813559
23 GLN THR ALA ARG M3L SER 0.486486 0.774194
24 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.486239 0.8
25 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.484848 0.888889
26 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.484211 0.857143
27 GLY ALA ARG 0.47619 0.76
28 GLU ARG THR ILE PRO ILE THR ARG GLU 0.470085 0.761905
29 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.469565 0.688525
30 ARG ARG ALA THR LYS MET NH2 0.46789 0.888889
31 ACE GLU ALA GLN THR ARG LEU 0.46789 0.867925
32 ALA ILE ARG SER 0.463158 0.843137
33 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.46281 0.711864
34 ACE CSO ARG ALA THR LYS MET LEU 0.453782 0.75
35 ARG ARG ARG ARG ARG ARG ARG ARG 0.449438 0.795918
36 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.449438 0.795918
37 ALA ARG THR M3L GLN THR ALA 0.448598 0.786885
38 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.448598 0.786885
39 GLN ARG ALA THR LYS MET NH2 0.447368 0.888889
40 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.444444 0.786885
41 ALA ARG THR M3L GLN THR ALA ARG LYS 0.444444 0.786885
42 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.440678 0.732143
43 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.440678 0.732143
44 ALA ARG THR MLY GLN THR ALA 0.440367 0.813559
45 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.440367 0.813559
46 ALA ARG THR M3L GLN THR ALA ARG 0.4375 0.774194
47 GLU ALA GLN THR ARG LEU 0.4375 0.884615
48 PRO PRO LYS LYS LYS ARG LYS VAL 0.4375 0.857143
49 LYS GLN THR ALA ARG M3L SER THR GLY 0.4375 0.774194
50 ALA ARG THR MLY GLN THR ALA ARG LYS 0.436364 0.827586
51 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.436364 0.888889
52 ARG ALA ARG 0.431818 0.77551
53 LYS ALA ALA ARG M3L SER ALA 0.428571 0.770492
54 ALA ARG M3L SER 0.428571 0.737705
55 ALA ARG LYS ILE ASP ASN LEU ASP 0.428571 0.803571
56 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.427273 0.788462
57 GLU ALY ARG 0.425743 0.807692
58 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.424242 0.733333
59 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.424242 0.677419
60 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.424 0.75
61 ALA ALA THR M3L GLN THR ALA ARG 0.423913 0.666667
62 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.422414 0.724138
63 CYS ALA ARG ALA TYR 0.422222 0.795918
64 GLN THR ALA ARG M3L SER THR GLY 0.421488 0.774194
65 ALA ARG THR MLY GLN 0.420561 0.813559
66 ARG ARG ARG GLU THR GLN VAL 0.419048 0.903846
67 ALA PRO ALA LEU ARG VAL VAL LYS 0.419048 0.843137
68 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.417582 0.836735
69 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.416667 0.836735
70 GLY ALA LYS 0.414634 0.66
71 SER ARG LYS ILE ASP ASN LEU ASP 0.414634 0.824561
72 ARG ASP ARG ALA ALA LYS LEU 0.411765 0.843137
73 VAL ALA ARG SER 0.410526 0.843137
74 GLY ASP GLU VAL LYS VAL PHE ARG 0.409449 0.8
75 LYS PRO VAL LEU ARG THR ALA 0.409449 0.761905
76 VAL ALA PHE ARG SER 0.409091 0.811321
77 PHE LEU SER THR LYS 0.409091 0.745455
78 ALA ARG THR MLY GLN THR ALA ARG TYR 0.404762 0.727273
79 THR ALA ARG MYK SER THR GLY 0.403226 0.857143
80 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.401709 0.867925
81 THR ARG ARG GLU THR GLN LEU 0.4 0.886792
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VFC; Ligand: 9BA; 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: 5vfc.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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