Receptor
PDB id Resolution Class Description Source Keywords
2H13 1.58 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF WDR5/HISTONE H3 COMPLEX HOMO SAPIENS HISTONE BETA-PROPELLER WD40-REPEAT MLL TRANSCRIPTION
Ref.: MOLECULAR RECOGNITION OF HISTONE H3 BY THE WD40 PRO WDR5. NAT.STRUCT.MOL.BIOL. V. 13 698 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA ARG THR MLY GLN THR ALA ARG LYS SER B:1;
Valid;
none;
Kd = 4.5 uM
545.642 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: ALA ARG THR MLY GLN THR ALA ARG LYS SER; Similar ligands found: 92
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ARG THR MLY GLN THR ALA ARG LYS SER 1 1
2 ALA ARG THR LYS GLN THR ALA ARG 0.804878 0.94
3 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.776471 0.79661
4 ALA ARG THR LYS GLN THR ALA ARG LYS 0.616162 0.921569
5 ALA ARG THR ALY GLN THR ALA 0.610526 0.886792
6 ALA ARG 9AT 0.605263 0.958333
7 ALA ARG THR MLY GLN THR ALA 0.597938 0.783333
8 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.597938 0.783333
9 ARG ARG ARG GLU THR GLN VAL 0.597826 0.903846
10 ALA ARG THR M3L GLN THR ALA 0.59375 0.758065
11 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.59375 0.758065
12 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.592233 0.839286
13 ALA ARG THR MLY GLN THR ALA ARG LYS 0.591837 0.79661
14 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.587629 0.758065
15 ALA ARG THR M3L GLN THR ALA ARG LYS 0.587629 0.758065
16 ALA ARG THR MLY GLN 0.578947 0.783333
17 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.577778 0.938776
18 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.576087 0.821429
19 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.575758 0.854545
20 ACE ALA ARG THR LYS GLN 0.553191 0.92
21 ACE GLN THR ALA ARG BTK SER THR 0.542857 0.90566
22 ALA ILE ARG SER 0.539326 0.88
23 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.533333 0.862745
24 ALA ALA LEU THR ARG ALA 0.515464 0.92
25 ALA ARG THR M3L GLN THR ALA ARG 0.514286 0.746032
26 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.511905 0.76
27 ARG ARG ARG ARG ARG ARG ARG ARG 0.511905 0.76
28 ACE GLN THR ALA ARG PRK SER THR 0.504587 0.90566
29 GLU ARG THR ILE PRO ILE THR ARG GLU 0.504425 0.734375
30 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.5 0.886792
31 ALA ARG M3L SER 0.5 0.68254
32 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.496 0.758065
33 GLN THR ALA ARG M3L SER 0.495413 0.746032
34 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.494624 0.784314
35 ALA ILE LEU HIS ARG LEU LEU GLN 0.491379 0.7
36 THR ARG ARG GLU THR GLN LEU 0.490196 0.886792
37 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.486726 0.746032
38 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.476636 0.872727
39 ACE GLN THR ALA ARG KCR SER THR 0.473684 0.886792
40 GLU ALA GLN THR ARG LEU 0.472222 0.921569
41 ACE THR ARG GLU 0.46988 0.958333
42 ALA MET ARG VAL 0.467391 0.740741
43 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.467391 0.745098
44 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.46087 0.763636
45 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.46087 0.763636
46 THR M3L GLN 0.460674 0.655738
47 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.45977 0.836735
48 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.454545 0.741935
49 ASN ARG LEU ILE LEU THR GLY 0.45098 0.862745
50 ACE GLU ALA GLN THR ARG LEU 0.449541 0.903846
51 ALA ARG LYS ILE ASP ASN LEU ASP 0.448276 0.803571
52 ALA GLN THR ALA ARG ALY SER THR 0.447368 0.87037
53 GLU THR VAL ARG PHE GLN SER ASP 0.447154 0.87037
54 ALA ARG LYS SEP THR GLY GLY LYS 0.445378 0.783333
55 ASN ARG LEU LEU LEU THR GLY 0.443299 0.921569
56 GLN ARG ALA THR LYS MET NH2 0.442478 0.854545
57 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.438017 0.758065
58 ALA ARG THR MLY GLN THR ALA ARG TYR 0.434426 0.701493
59 GLU ALY ARG 0.434343 0.773585
60 THR ALA ARG M3L SER THR 0.431579 0.68254
61 PRO PRO LYS LYS LYS ARG LYS VAL 0.431579 0.784314
62 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.43 0.803571
63 SAC ARG GLY THR GLN THR GLU 0.428571 0.886792
64 GLN THR ALA ARG M3L SER THR GLY 0.428571 0.746032
65 LYS GLN THR SER VAL 0.428571 0.75
66 ALA THR VAL ARG THR TYR SER CYS 0.42735 0.779661
67 ALA PRO ALA LEU ARG VAL VAL LYS 0.427184 0.773585
68 ARG ARG ARG VAL ARG 00S 0.427184 0.714286
69 ALA ARG 0.425 0.795918
70 ARG ARG ALA THR LYS MET NH2 0.423423 0.821429
71 GLY ARG PHE GLN VAL THR 0.421053 0.849057
72 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.421053 0.903846
73 ARG GLU ARG SER PRO THR ARG 0.420561 0.6875
74 ACE ALA ARG THR GLU VAL TYR NH2 0.418803 0.839286
75 ALA THR ARG ASN PHE SER GLY 0.418803 0.854545
76 ARG ARG ALA ALA 0.417582 0.82
77 ARG ARG ARG GLU ARG SER PRO THR ARG 0.416 0.707692
78 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.413534 0.8
79 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.41129 0.655738
80 GLU ARG GLY MET THR 0.411215 0.818182
81 ALA THR PRK ALA ALA ARG LYS SER 0.409524 0.807692
82 ARG ALA ARG 0.409091 0.77551
83 ALA ARG THR GLU LEU TYR ARG SER LEU 0.408 0.783333
84 ALA 2MR THR MLY GLN THR ALA ALA 0.407407 0.783333
85 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.40708 0.811321
86 ARG GLY ARG ALA 2MR GLY GLN GLU 0.405405 0.773585
87 ASN ARG LEU MET LEU THR GLY 0.405405 0.824561
88 MET ABA LEU ARG MET THR ALA VAL MET 0.404959 0.839286
89 ASP LEU THR ARG PRO 0.403509 0.723077
90 ALA ILE GLU THR ASA 0.402062 0.745098
91 THR ILE MET MET GLN ARG GLY 0.401786 0.857143
92 LYS ARG ARG LYS SEP VAL 0.4 0.704918
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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