Receptor
PDB id Resolution Class Description Source Keywords
5SXM 2 Å EC: 2.1.1.43 WDR5 IN COMPLEX WITH MLL WIN MOTIF PEPTIDOMIMETIC HOMO SAPIENS BETA PROPELLER WD40 REPEAT TRANSCRIPTION REGULATOR SCAFFOTRANSCRIPTION
Ref.: TARGETED DISRUPTION OF THE INTERACTION BETWEEN WD-4 PROTEIN 5 (WDR5) AND MIXED LINEAGE LEUKEMIA (MLL)/S FAMILY PROTEINS SPECIFICALLY INHIBITS MLL1 AND SETD METHYLTRANSFERASE COMPLEXES. J.BIOL.CHEM. V. 291 22357 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE ALA ARG THR GLU VAL TYR NH2 D:0;
C:0;
Valid;
Valid;
none;
none;
Kd = 3 nM
779.873 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 GLU VAL TYR NH2; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ALA ARG THR GLU VAL TYR NH2 1 1
2 ALA THR VAL ARG THR TYR SER CYS 0.567797 0.931035
3 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.561538 0.881356
4 ALA ARG THR MLY GLN THR ALA ARG TYR 0.556452 0.833333
5 ALA ARG THR GLU LEU TYR ARG SER LEU 0.556452 0.932203
6 LEU GLU LYS ALA ARG GLY SER THR TYR 0.521739 0.901639
7 ALA THR ALA ALA ALA THR GLU ALA TYR 0.508929 0.767857
8 SER SER ARG LYS GLU TYR TYR ALA 0.5 0.864407
9 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.495652 0.785714
10 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.488889 0.913793
11 ARG ARG ARG GLU THR GLN VAL 0.486239 0.890909
12 GLU ALA GLN THR ARG LEU 0.483051 0.875
13 SER GLU LEU GLU ILE LYS ARG TYR 0.480916 0.916667
14 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.478992 0.844828
15 THR ARG ARG GLU THR GLN LEU 0.478261 0.844828
16 ALA GLU THR PHE TYR VAL ASP GLY 0.47541 0.758621
17 GLU LEU LYS TPO GLU ARG TYR 0.473684 0.818182
18 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.473282 0.901639
19 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.470588 0.913793
20 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.468966 0.846154
21 GLU THR VAL ARG PHE GLN SER ASP 0.463235 0.912281
22 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.462121 0.783333
23 PHQ LEU VAL ARG TYR 0.461538 0.822581
24 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.460317 0.733333
25 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.460317 0.733333
26 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.455882 0.912281
27 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.455882 0.898305
28 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.455285 0.931035
29 SER GLU ILE GLU PHE ALA ARG LEU 0.451128 0.87931
30 ACE VAL PHE PHE ALA GLU ASP NH2 0.444444 0.649123
31 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.441379 0.883333
32 SER SER ILE GLU PHE ALA ARG LEU 0.441176 0.864407
33 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.43662 0.866667
34 SER ARG TYR TRP ALA ILE ARG THR ARG 0.436242 0.779412
35 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.435115 0.813559
36 SER ASP TYR GLN ARG LEU 0.434426 0.946429
37 THR ASN GLU TYR LYS VAL 0.433333 0.807018
38 GLU VAL TYR GLU SER 0.431034 0.785714
39 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.429688 0.761905
40 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.42953 0.901639
41 LEU PRO PHE GLU ARG ALA THR VAL MET 0.426752 0.712329
42 ARG GLY TYR VAL TYR GLN GLY LEU 0.425373 0.881356
43 GLY ASP GLU VAL LYS VAL PHE ARG 0.425373 0.827586
44 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.424 0.859649
45 ALA ARG THR M3L GLN THR ALA ARG 0.424 0.720588
46 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.423077 0.720588
47 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.422764 0.810345
48 ALA ARG THR ALY GLN THR ALA 0.421488 0.783333
49 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.421053 0.839286
50 THR ASN GLU TYR TYR VAL 0.421053 0.741379
51 ALA ALA LEU THR ARG ALA 0.418803 0.839286
52 GLU THR PHE TYR VAL ASP GLY 0.418605 0.79661
53 ALA GLU THR PHE 0.418182 0.727273
54 ARG ARG ALA THR LYS MET NH2 0.418033 0.730159
55 ARG TYR GLY PHE VAL ALA ASN PHE 0.417266 0.915254
56 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.416667 0.762712
57 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.416107 0.726027
58 ACE ARG GLU PTR VAL ASN VAL 0.416058 0.815385
59 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.416058 0.705882
60 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.416058 0.793103
61 ALA GLN THR ALA ARG ALY SER THR 0.415385 0.770492
62 ALA ARG THR MLY GLN 0.415254 0.753846
63 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.414286 0.833333
64 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.413793 0.852459
65 SEP GLN GLU TYR NH2 0.413793 0.6875
66 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.408759 0.816667
67 ALA ARG THR LYS GLN THR ALA ARG LYS 0.408 0.810345
68 ALA ARG THR LYS GLN THR ALA ARG 0.408 0.810345
69 GLN ARG ALA THR LYS MET NH2 0.408 0.758065
70 ASP GLU LEU GLU ILE LYS ALA TYR 0.407407 0.762712
71 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.406504 0.727273
72 ALA ARG THR MLY GLN THR ALA 0.406504 0.727273
73 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.406452 0.797101
74 CYS THR GLU LEU LYS LEU SER ASP TYR 0.405797 0.8
75 TYR HIS SEP VAL VAL ARG TYR ALA 0.405405 0.712329
76 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.405229 0.728571
77 ALA ARG THR MLY GLN THR ALA ARG LYS 0.403101 0.727273
78 THR LYS ASN TYR LYS GLN THR SER VAL 0.402985 0.816667
79 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.401709 0.758065
80 MET ABA LEU ARG MET THR ALA VAL MET 0.401515 0.774194
81 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.4 0.724638
82 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.4 0.771429
83 ARG ARG LEU ILE PHE NH2 0.4 0.758621
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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