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
503.625 n/a O=C([...
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 (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 2G99 - ALA ARG THR MLY GLN THR ALA ARG MLY SER n/a n/a
2 2CNX - ALA ARG THR MLY GLN n/a n/a
3 3UVM Kd = 0.03 uM GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG n/a n/a
4 2H6K Kd = 8.7 uM ALA ARG THR MLZ GLN THR ALA ARG LYS n/a n/a
5 2H6Q Kd = 7.8 uM ALA ARG THR M3L GLN THR ALA ARG LYS n/a n/a
6 4Y7R Kd = 9.3 uM GLU GLU ILE ASP VAL VAL SER VAL n/a n/a
7 5SXM Kd = 3 nM ACE ALA ARG THR GLU VAL TYR NH2 n/a n/a
8 3PSL - ACE ALA ARG THR LYS GLN n/a n/a
9 5VFC ic50 = 0.9 nM 9BA C28 H44 N8 O5 [H]/N=C(NC....
10 2H13 Kd = 4.5 uM ALA ARG THR MLY GLN THR ALA ARG LYS SER n/a n/a
11 2H6N Kd = 1.02 uM ALA ARG THR MLY GLN THR ALA ARG LYS n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 2G99 - ALA ARG THR MLY GLN THR ALA ARG MLY SER n/a n/a
2 2CNX - ALA ARG THR MLY GLN n/a n/a
3 3UVM Kd = 0.03 uM GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG n/a n/a
4 2H6K Kd = 8.7 uM ALA ARG THR MLZ GLN THR ALA ARG LYS n/a n/a
5 2H6Q Kd = 7.8 uM ALA ARG THR M3L GLN THR ALA ARG LYS n/a n/a
6 4Y7R Kd = 9.3 uM GLU GLU ILE ASP VAL VAL SER VAL n/a n/a
7 5SXM Kd = 3 nM ACE ALA ARG THR GLU VAL TYR NH2 n/a n/a
8 3PSL - ACE ALA ARG THR LYS GLN n/a n/a
9 5VFC ic50 = 0.9 nM 9BA C28 H44 N8 O5 [H]/N=C(NC....
10 2H13 Kd = 4.5 uM ALA ARG THR MLY GLN THR ALA ARG LYS SER n/a n/a
11 2H6N Kd = 1.02 uM ALA ARG THR MLY GLN THR ALA ARG LYS n/a n/a
50% Homology Family (11)
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 2CNX - ALA ARG THR MLY GLN n/a n/a
3 3UVM Kd = 0.03 uM GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG n/a n/a
4 2H6K Kd = 8.7 uM ALA ARG THR MLZ GLN THR ALA ARG LYS n/a n/a
5 2H6Q Kd = 7.8 uM ALA ARG THR M3L GLN THR ALA ARG LYS n/a n/a
6 4Y7R Kd = 9.3 uM GLU GLU ILE ASP VAL VAL SER VAL n/a n/a
7 5SXM Kd = 3 nM ACE ALA ARG THR GLU VAL TYR NH2 n/a n/a
8 3PSL - ACE ALA ARG THR LYS GLN n/a n/a
9 5VFC ic50 = 0.9 nM 9BA C28 H44 N8 O5 [H]/N=C(NC....
10 2H13 Kd = 4.5 uM ALA ARG THR MLY GLN THR ALA ARG LYS SER n/a n/a
11 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: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ALA ARG THR LYS GLN 1 1
2 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.55814 0.938776
3 ALA ARG THR LYS GLN THR ALA ARG 0.554455 0.96
4 ALA ARG THR LYS GLN THR ALA ARG LYS 0.554455 0.96
5 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.537634 0.92
6 LYS ARG LYS ARG LYS ARG LYS ARG 0.523256 0.816327
7 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.515152 0.827586
8 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.5 0.857143
9 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.5 0.786885
10 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.494845 0.888889
11 ALA ARG THR MLY GLN THR ALA ARG LYS 0.486239 0.813559
12 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.485714 0.96
13 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.48 0.786885
14 ALA ARG THR ALY GLN THR ALA 0.471154 0.923077
15 ARG ARG ARG ARG ARG ARG ARG ARG 0.470588 0.795918
16 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.466667 0.786885
17 ALA ARG THR M3L GLN THR ALA 0.466667 0.786885
18 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.466667 0.786885
19 ALA ILE ARG SER 0.462366 0.843137
20 ALA ARG THR M3L GLN THR ALA ARG LYS 0.462264 0.786885
21 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.462264 0.888889
22 ALA ARG LYS SEP THR GLY GLY LYS 0.46087 0.813559
23 ALA THR PRK ALA ALA ARG LYS SER 0.46 0.788462
24 ALA ALA LEU THR ARG ALA 0.455446 0.92
25 GLN ARG ALA THR LYS MET NH2 0.453704 0.888889
26 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.45283 0.813559
27 ARG ARG ALA THR LYS MET NH2 0.45283 0.888889
28 ALA ARG THR MLY GLN THR ALA 0.45283 0.813559
29 ALA ARG M3L SER 0.4375 0.737705
30 ALA ARG THR MLY GLN 0.436893 0.813559
31 SER ARG LYS ILE ASP ASN LEU ASP 0.432203 0.824561
32 GLU ALY ARG 0.431579 0.807692
33 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.431034 0.774194
34 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.426087 0.857143
35 LYS ARG LYS 0.425287 0.836735
36 THR ARG ARG GLU THR GLN LEU 0.424528 0.886792
37 GLY ALA ARG 0.423529 0.76
38 THR ALA ARG M3L SER THR 0.416667 0.737705
39 LYS GLN THR ALA ARG M3L SER THR GLY 0.415929 0.774194
40 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.41573 0.82
41 ARG ARG ARG GLU ARG SER PRO THR ARG 0.414634 0.734375
42 ALA ARG LYS ILE ASP ASN LEU ASP 0.413793 0.803571
43 ACE CSO ARG ALA THR LYS MET LEU 0.413223 0.75
44 ALA GLN THR ALA ARG ALY SER THR 0.410256 0.90566
45 ALA ARG TPO LYS 0.41 0.807018
46 GLN THR ALA ARG M3L SER THR GLY 0.408333 0.774194
47 ALA ARG THR M3L GLN THR ALA ARG 0.40708 0.774194
48 ASN ARG LEU ILE LEU THR GLY 0.40566 0.773585
49 GLN ARG SER THR SEP THR 0.405405 0.779661
50 ASN ARG LEU LEU LEU THR GLY 0.40404 0.867925
51 ARG ARG ARG GLU THR GLN VAL 0.401961 0.901961
52 ALA PRO ALA LEU ARG VAL VAL LYS 0.401961 0.843137
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VFC; Ligand: 9BA; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 5vfc.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5G3R 89A 0.02684 0.40437 1.60772
2 5LUN ARG 0.0282 0.40684 2.2508
3 4ZTD ALA GLY ALA GLY ALA 0.01968 0.41856 2.7668
4 2YBP 2HG 0.04273 0.40326 2.89389
5 2OS2 OGA 0.04277 0.40308 2.89389
6 1NU4 MLA 0.04572 0.42796 3.09278
7 5KJW 53C 0.03471 0.40538 3.53698
8 1OFU GDP 0.01111 0.40228 3.75
9 4K79 GAL A2G 0.01932 0.41538 4.09091
10 4K55 H6P 0.007558 0.43619 4.83871
11 2PIE GLU LEU LYS TPO GLU ARG TYR 0.02362 0.41926 5.07246
12 3M89 GSP 0.01818 0.40893 5.14469
13 1I3U RR1 0.0135 0.4116 5.51181
14 3AIH BMA MAN MAN 0.02712 0.4117 5.64516
15 4GNC ASO 0.04107 0.40402 7.02341
16 2VDF OCT 0.001732 0.42372 7.50988
17 5KQA GSH 0.03649 0.40431 8.33333
18 2ZWS PLM 0.04874 0.41784 11.5756
19 5U6D 7XG 0.0006078 0.458 21.2219
20 1Z0N BCD 0.03229 0.40388 26.0417
21 4J8B LEU LYS THR LYS LEU LEU 0.00003924 0.54682 41.8006
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