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 = 2.9 nM
779.873 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6UCS 1.85 Å EC: 2.1.1.43 DISCOVERY AND STRUCTURE-BASED OPTIMIZATION OF POTENT AND SEL WDR5 INHIBITORS CONTAINING A DIHYDROISOQUINOLINONE BICYCLIC HOMO SAPIENS WDR5 STRUCTURE-BASED DESIGN MIXED-LINEAGE LEUKEMIA TRANSC
Ref.: DISCOVERY AND STRUCTURE-BASED OPTIMIZATION OF POTEN SELECTIVE WD REPEAT DOMAIN 5 (WDR5) INHIBITORS CONT DIHYDROISOQUINOLINONE BICYCLIC CORE. J.MED.CHEM. V. 63 656 2020
Members (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 37 families.
1 2G99 - ALA ARG THR MLY GLN THR ALA ARG MLY SER n/a n/a
2 6E22 Kd = 1.3 nM HLS C20 H23 F N4 O3 COc1cc(cc(....
3 6UHZ - Q8D C13 H15 N3 O2 c1cc2c(cc1....
4 6PGA Kd = 28.9 uM OGM C10 H17 N3 O3 COC(=O)NCC....
5 6PG7 Kd = 22 uM OH4 C14 H18 N2 O2 CO[C@@H](C....
6 6DAI - G2V C15 H17 N3 CN1CCc2c1c....
7 6PG4 Kd = 260 uM OHG C5 H8 N2 O Cc1[nH]cc(....
8 6DY7 Kd = 66200 nM HH7 C12 H13 Cl2 N3 O c1cc(c(cc1....
9 6U8O Kd = 0.289 uM Q1G C17 H15 Br N2 O4 S c1cc(c(cc1....
10 6PG9 Kd = 12 uM OH1 C15 H19 N3 O2 c1ccc(cc1)....
11 2CNX - ALA ARG THR MLY GLN n/a n/a
12 3UVM Kd = 0.03 uM GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG n/a n/a
13 6UCS Ki < 0.02 nM Q41 C30 H32 F N4 O3 Cc1cc(ccc1....
14 6UJJ - QBP C8 H5 F3 N4 c1cc(ccc1c....
15 6E1Y Kd = 22 nM HLM C19 H21 Cl N4 O C[C@@H](c1....
16 6PG5 Kd = 11 uM OHV C16 H21 N3 O3 c1ccc(cc1)....
17 2H6K Kd = 8.7 uM ALA ARG THR MLZ GLN THR ALA ARG LYS n/a n/a
18 6PGF - OJP C11 H17 N3 O2 C=CC(=O)NC....
19 6U6W Kd = 4.71 uM Q0Y C13 H11 Br Cl N O4 S COc1ccc(cc....
20 2H6Q Kd = 7.8 uM ALA ARG THR M3L GLN THR ALA ARG LYS n/a n/a
21 6PG6 Kd = 200 uM OH7 C10 H17 N3 O2 CC(=O)NCCC....
22 6PG8 Kd = 140 uM OGY C13 H16 N2 O c1ccc(cc1)....
23 6U80 Kd = 37 uM Q1J C19 H16 Br N O4 S COc1ccc(cc....
24 4Y7R Kd = 9.3 uM GLU GLU ILE ASP VAL VAL SER VAL n/a n/a
25 6DAK Ki = 7.21 uM G1Y C20 H19 N3 O c1ccc(cc1)....
26 6E23 Kd = 0.1 nM HLJ C25 H22 Cl2 F N5 O [H]/N=C/1N....
27 5SXM Kd = 2.9 nM ACE ALA ARG THR GLU VAL TYR NH2 n/a n/a
28 3PSL - ACE ALA ARG THR LYS GLN n/a n/a
29 6D9X Ki = 323 uM FZM C12 H12 N2 c1ccc(cc1)....
30 6U8B Kd = 0.431 uM Q1M C14 H11 Br Cl N O6 S COc1ccc(cc....
31 6DAS Ki = 8.37 nM G2D C24 H25 N3 O2 Cc1ccc(cc1....
32 6E1Z Kd = 150000 nM HLP C9 H8 N2 O3 c1cc(oc1Cn....
33 6UIF Kd = 0.17 uM Q8P C16 H18 Br Cl N4 O4 S CNC(=O)c1n....
34 6OI0 - ARG C6 H15 N4 O2 C(C[C@@H](....
35 6PGE Kd = 240 uM OJM C9 H14 N2 O3 CCOC(=O)CC....
36 6DAR Ki = 0.219 uM G2J C25 H27 N3 O2 COc1cccc(c....
37 5VFC ic50 = 0.9 nM 9BA C28 H44 N8 O5 [H]/N=C(NC....
38 6PGB Kd = 25 uM OJG C16 H21 N3 O2 c1ccc(cc1)....
39 6UHY - Q8G C14 H16 N2 O2 c1cc2c(cc1....
40 6U8L - Q1S C20 H21 N5 O2 CN1CCN(CC1....
41 6U5Y Kd = 0.069 uM Q0M C19 H17 Br Cl N3 O5 S CNC(=O)c1c....
42 6PGC Kd = 4.5 uM OJJ C17 H23 N3 O3 COC(=O)N(C....
43 2H13 Kd = 4.5 uM ALA ARG THR MLY GLN THR ALA ARG LYS SER n/a n/a
44 2H6N Kd = 1.02 uM ALA ARG THR MLY GLN THR ALA ARG LYS n/a n/a
45 6UOZ - QF1 C15 H17 Br Cl N3 O5 S2 CS(=O)(=O)....
46 6UFX Ki = 0.049 nM Q6S C28 H29 F N4 O3 [H]/N=C/1N....
47 6PGD - OK4 C19 H32 N6 O5 C[C@@H](C(....
48 6UJL - QBM C7 H11 N3 O S CCCSc1nc(c....
49 6UJ4 Kd = 0.17 uM Q8S C15 H17 Br Cl N3 O3 S Cc1nc(cn1C....
50 6OI2 - 2MR C8 H18 N4 O2 CN/C(=N/C)....
51 6UJH - QBS C10 H8 Cl N O CC(=O)[C@@....
52 6U5M Kd = 0.511 uM Q0S C13 H11 Br F5 N O5 S3 CS(=O)(=O)....
53 6UIK Kd = 0.4 uM Q8M C14 H15 Br Cl N3 O3 S c1c(cc(c(c....
54 6OI1 - NMM C7 H16 N4 O2 [H]/N=C(/N....
55 6PG3 Kd = 480 uM OHJ C8 H14 N2 O CCCCc1[nH]....
70% Homology Family (55)
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 6E22 Kd = 1.3 nM HLS C20 H23 F N4 O3 COc1cc(cc(....
3 6UHZ - Q8D C13 H15 N3 O2 c1cc2c(cc1....
4 6PGA Kd = 28.9 uM OGM C10 H17 N3 O3 COC(=O)NCC....
5 6PG7 Kd = 22 uM OH4 C14 H18 N2 O2 CO[C@@H](C....
6 6DAI - G2V C15 H17 N3 CN1CCc2c1c....
7 6PG4 Kd = 260 uM OHG C5 H8 N2 O Cc1[nH]cc(....
8 6DY7 Kd = 66200 nM HH7 C12 H13 Cl2 N3 O c1cc(c(cc1....
9 6U8O Kd = 0.289 uM Q1G C17 H15 Br N2 O4 S c1cc(c(cc1....
10 6PG9 Kd = 12 uM OH1 C15 H19 N3 O2 c1ccc(cc1)....
11 2CNX - ALA ARG THR MLY GLN n/a n/a
12 3UVM Kd = 0.03 uM GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG n/a n/a
13 6UCS Ki < 0.02 nM Q41 C30 H32 F N4 O3 Cc1cc(ccc1....
14 6UJJ - QBP C8 H5 F3 N4 c1cc(ccc1c....
15 6E1Y Kd = 22 nM HLM C19 H21 Cl N4 O C[C@@H](c1....
16 6PG5 Kd = 11 uM OHV C16 H21 N3 O3 c1ccc(cc1)....
17 2H6K Kd = 8.7 uM ALA ARG THR MLZ GLN THR ALA ARG LYS n/a n/a
18 6PGF - OJP C11 H17 N3 O2 C=CC(=O)NC....
19 6U6W Kd = 4.71 uM Q0Y C13 H11 Br Cl N O4 S COc1ccc(cc....
20 2H6Q Kd = 7.8 uM ALA ARG THR M3L GLN THR ALA ARG LYS n/a n/a
21 6PG6 Kd = 200 uM OH7 C10 H17 N3 O2 CC(=O)NCCC....
22 6PG8 Kd = 140 uM OGY C13 H16 N2 O c1ccc(cc1)....
23 6U80 Kd = 37 uM Q1J C19 H16 Br N O4 S COc1ccc(cc....
24 4Y7R Kd = 9.3 uM GLU GLU ILE ASP VAL VAL SER VAL n/a n/a
25 6DAK Ki = 7.21 uM G1Y C20 H19 N3 O c1ccc(cc1)....
26 6E23 Kd = 0.1 nM HLJ C25 H22 Cl2 F N5 O [H]/N=C/1N....
27 5SXM Kd = 2.9 nM ACE ALA ARG THR GLU VAL TYR NH2 n/a n/a
28 3PSL - ACE ALA ARG THR LYS GLN n/a n/a
29 6D9X Ki = 323 uM FZM C12 H12 N2 c1ccc(cc1)....
30 6U8B Kd = 0.431 uM Q1M C14 H11 Br Cl N O6 S COc1ccc(cc....
31 6DAS Ki = 8.37 nM G2D C24 H25 N3 O2 Cc1ccc(cc1....
32 6E1Z Kd = 150000 nM HLP C9 H8 N2 O3 c1cc(oc1Cn....
33 6UIF Kd = 0.17 uM Q8P C16 H18 Br Cl N4 O4 S CNC(=O)c1n....
34 6OI0 - ARG C6 H15 N4 O2 C(C[C@@H](....
35 6PGE Kd = 240 uM OJM C9 H14 N2 O3 CCOC(=O)CC....
36 6DAR Ki = 0.219 uM G2J C25 H27 N3 O2 COc1cccc(c....
37 5VFC ic50 = 0.9 nM 9BA C28 H44 N8 O5 [H]/N=C(NC....
38 6PGB Kd = 25 uM OJG C16 H21 N3 O2 c1ccc(cc1)....
39 6UHY - Q8G C14 H16 N2 O2 c1cc2c(cc1....
40 6U8L - Q1S C20 H21 N5 O2 CN1CCN(CC1....
41 6U5Y Kd = 0.069 uM Q0M C19 H17 Br Cl N3 O5 S CNC(=O)c1c....
42 6PGC Kd = 4.5 uM OJJ C17 H23 N3 O3 COC(=O)N(C....
43 2H13 Kd = 4.5 uM ALA ARG THR MLY GLN THR ALA ARG LYS SER n/a n/a
44 2H6N Kd = 1.02 uM ALA ARG THR MLY GLN THR ALA ARG LYS n/a n/a
45 6UOZ - QF1 C15 H17 Br Cl N3 O5 S2 CS(=O)(=O)....
46 6UFX Ki = 0.049 nM Q6S C28 H29 F N4 O3 [H]/N=C/1N....
47 6PGD - OK4 C19 H32 N6 O5 C[C@@H](C(....
48 6UJL - QBM C7 H11 N3 O S CCCSc1nc(c....
49 6UJ4 Kd = 0.17 uM Q8S C15 H17 Br Cl N3 O3 S Cc1nc(cn1C....
50 6OI2 - 2MR C8 H18 N4 O2 CN/C(=N/C)....
51 6UJH - QBS C10 H8 Cl N O CC(=O)[C@@....
52 6U5M Kd = 0.511 uM Q0S C13 H11 Br F5 N O5 S3 CS(=O)(=O)....
53 6UIK Kd = 0.4 uM Q8M C14 H15 Br Cl N3 O3 S c1c(cc(c(c....
54 6OI1 - NMM C7 H16 N4 O2 [H]/N=C(/N....
55 6PG3 Kd = 480 uM OHJ C8 H14 N2 O CCCCc1[nH]....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2G99 - ALA ARG THR MLY GLN THR ALA ARG MLY SER n/a n/a
2 6E22 Kd = 1.3 nM HLS C20 H23 F N4 O3 COc1cc(cc(....
3 6UHZ - Q8D C13 H15 N3 O2 c1cc2c(cc1....
4 6PGA Kd = 28.9 uM OGM C10 H17 N3 O3 COC(=O)NCC....
5 6PG7 Kd = 22 uM OH4 C14 H18 N2 O2 CO[C@@H](C....
6 6DAI - G2V C15 H17 N3 CN1CCc2c1c....
7 6PG4 Kd = 260 uM OHG C5 H8 N2 O Cc1[nH]cc(....
8 6DY7 Kd = 66200 nM HH7 C12 H13 Cl2 N3 O c1cc(c(cc1....
9 6U8O Kd = 0.289 uM Q1G C17 H15 Br N2 O4 S c1cc(c(cc1....
10 6PG9 Kd = 12 uM OH1 C15 H19 N3 O2 c1ccc(cc1)....
11 2CNX - ALA ARG THR MLY GLN n/a n/a
12 3UVM Kd = 0.03 uM GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG n/a n/a
13 6UCS Ki < 0.02 nM Q41 C30 H32 F N4 O3 Cc1cc(ccc1....
14 6UJJ - QBP C8 H5 F3 N4 c1cc(ccc1c....
15 6E1Y Kd = 22 nM HLM C19 H21 Cl N4 O C[C@@H](c1....
16 6PG5 Kd = 11 uM OHV C16 H21 N3 O3 c1ccc(cc1)....
17 2H6K Kd = 8.7 uM ALA ARG THR MLZ GLN THR ALA ARG LYS n/a n/a
18 6PGF - OJP C11 H17 N3 O2 C=CC(=O)NC....
19 6U6W Kd = 4.71 uM Q0Y C13 H11 Br Cl N O4 S COc1ccc(cc....
20 2H6Q Kd = 7.8 uM ALA ARG THR M3L GLN THR ALA ARG LYS n/a n/a
21 6PG6 Kd = 200 uM OH7 C10 H17 N3 O2 CC(=O)NCCC....
22 6PG8 Kd = 140 uM OGY C13 H16 N2 O c1ccc(cc1)....
23 6U80 Kd = 37 uM Q1J C19 H16 Br N O4 S COc1ccc(cc....
24 4Y7R Kd = 9.3 uM GLU GLU ILE ASP VAL VAL SER VAL n/a n/a
25 6DAK Ki = 7.21 uM G1Y C20 H19 N3 O c1ccc(cc1)....
26 6E23 Kd = 0.1 nM HLJ C25 H22 Cl2 F N5 O [H]/N=C/1N....
27 5SXM Kd = 2.9 nM ACE ALA ARG THR GLU VAL TYR NH2 n/a n/a
28 3PSL - ACE ALA ARG THR LYS GLN n/a n/a
29 6D9X Ki = 323 uM FZM C12 H12 N2 c1ccc(cc1)....
30 6U8B Kd = 0.431 uM Q1M C14 H11 Br Cl N O6 S COc1ccc(cc....
31 6DAS Ki = 8.37 nM G2D C24 H25 N3 O2 Cc1ccc(cc1....
32 6E1Z Kd = 150000 nM HLP C9 H8 N2 O3 c1cc(oc1Cn....
33 6UIF Kd = 0.17 uM Q8P C16 H18 Br Cl N4 O4 S CNC(=O)c1n....
34 6OI0 - ARG C6 H15 N4 O2 C(C[C@@H](....
35 6PGE Kd = 240 uM OJM C9 H14 N2 O3 CCOC(=O)CC....
36 6DAR Ki = 0.219 uM G2J C25 H27 N3 O2 COc1cccc(c....
37 5VFC ic50 = 0.9 nM 9BA C28 H44 N8 O5 [H]/N=C(NC....
38 6PGB Kd = 25 uM OJG C16 H21 N3 O2 c1ccc(cc1)....
39 6UHY - Q8G C14 H16 N2 O2 c1cc2c(cc1....
40 6U8L - Q1S C20 H21 N5 O2 CN1CCN(CC1....
41 6U5Y Kd = 0.069 uM Q0M C19 H17 Br Cl N3 O5 S CNC(=O)c1c....
42 6PGC Kd = 4.5 uM OJJ C17 H23 N3 O3 COC(=O)N(C....
43 2H13 Kd = 4.5 uM ALA ARG THR MLY GLN THR ALA ARG LYS SER n/a n/a
44 2H6N Kd = 1.02 uM ALA ARG THR MLY GLN THR ALA ARG LYS n/a n/a
45 6UOZ - QF1 C15 H17 Br Cl N3 O5 S2 CS(=O)(=O)....
46 6UFX Ki = 0.049 nM Q6S C28 H29 F N4 O3 [H]/N=C/1N....
47 6PGD - OK4 C19 H32 N6 O5 C[C@@H](C(....
48 6UJL - QBM C7 H11 N3 O S CCCSc1nc(c....
49 6UJ4 Kd = 0.17 uM Q8S C15 H17 Br Cl N3 O3 S Cc1nc(cn1C....
50 6OI2 - 2MR C8 H18 N4 O2 CN/C(=N/C)....
51 6UJH - QBS C10 H8 Cl N O CC(=O)[C@@....
52 6U5M Kd = 0.511 uM Q0S C13 H11 Br F5 N O5 S3 CS(=O)(=O)....
53 6UIK Kd = 0.4 uM Q8M C14 H15 Br Cl N3 O3 S c1c(cc(c(c....
54 6OI1 - NMM C7 H16 N4 O2 [H]/N=C(/N....
55 6PG3 Kd = 480 uM OHJ C8 H14 N2 O CCCCc1[nH]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE ALA ARG THR GLU VAL TYR NH2; Similar ligands found: 98
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ALA ARG THR GLU VAL TYR NH2 1 1
2 ARG ARG GLU VAL HIS THR TYR TYR 0.559702 0.846154
3 ALA ARG THR GLU LEU TYR ARG SER LEU 0.559055 0.932203
4 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.552239 0.881356
5 ALA ARG THR MLY GLN THR ALA ARG TYR 0.539062 0.833333
6 ACE GLU ALA GLN THR ARG LEU 0.538462 0.859649
7 LEU GLU LYS ALA ARG GLY SER THR TYR 0.531915 0.901639
8 ARG ARG ARG GLU THR GLN VAL 0.522523 0.859649
9 ACE ALA ARG THR LYS GLN 0.5 0.807018
10 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.5 0.901639
11 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.496403 0.913793
12 ALA VAL TYR ASP GLY ARG GLU HIS THR VAL 0.493151 0.846154
13 SER SER ARG LYS GLU TYR TYR ALA 0.491803 0.864407
14 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.487395 0.785714
15 ALA THR ALA ALA ALA THR GLU ALA TYR 0.486957 0.785714
16 GLU ALA GLN THR ARG LEU 0.483607 0.875
17 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.482014 0.913793
18 GLU THR VAL ARG PHE GLN SER ASP 0.481481 0.928571
19 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.47973 0.846154
20 ALA GLU THR PHE TYR VAL ASP GLY 0.475806 0.775862
21 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.475177 0.866667
22 HIS MET THR GLU VAL VAL ARG ARG CYS 0.47482 0.764706
23 THR ARG ARG GLU THR GLN LEU 0.474576 0.844828
24 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.472868 0.733333
25 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.471545 0.844828
26 SER GLU LEU GLU ILE LYS ARG TYR 0.470588 0.916667
27 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.470149 0.8
28 SAC ARG GLY THR GLN THR GLU 0.467742 0.813559
29 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.465753 0.883333
30 GLU LEU LYS TPO GLU ARG TYR 0.464286 0.818182
31 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.460432 0.898305
32 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.456693 0.931035
33 SER GLU ILE GLU PHE ALA ARG LEU 0.455882 0.87931
34 HIS MET THR GLU VAL VAL ARG HIS CYS 0.455172 0.753623
35 ASP ARG VAL TYR ILE HIS PRO PHE 0.450704 0.815385
36 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.45 0.912281
37 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.45 0.85
38 PHE GLU ASP LEU ARG VAL SER SER PHE 0.45 0.85
39 ASP ALA GLU PHE ARG HIS ASP 0.448819 0.854545
40 ALA ARG THR M3L GLN THR ALA ARG 0.448 0.720588
41 SER ARG TYR TRP ALA ILE ARG THR ARG 0.447368 0.779412
42 SER SER ILE GLU PHE ALA ARG LEU 0.446043 0.864407
43 ARG LYS LYS ARG TYR THR VAL VAL GLY ASN 0.443662 0.9
44 ARG TYR GLY PHE VAL ALA ASN PHE 0.442857 0.915254
45 PHQ LEU VAL ARG TYR 0.442748 0.822581
46 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.438356 0.885246
47 ACE VAL PHE PHE ALA GLU ASP NH2 0.436975 0.666667
48 SER ASP TYR GLN ARG LEU 0.435484 0.946429
49 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.434211 0.901639
50 LEU PRO PHE GLU ARG ALA THR VAL MET 0.433962 0.712329
51 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.433071 0.859649
52 GLU VAL TYR GLU SER 0.432203 0.803571
53 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.431818 0.931035
54 GLY ASP GLU VAL LYS VAL PHE ARG 0.431655 0.827586
55 SER LEU ARG PHE LEU TYR GLU GLY 0.430657 0.916667
56 PHE ARG TYR LEU GLY 0.429688 0.881356
57 ARG GLY TYR VAL TYR GLN GLY LEU 0.427536 0.881356
58 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.426573 0.833333
59 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.425373 0.779661
60 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.425373 0.813559
61 ALA GLU THR PHE 0.423423 0.745455
62 GLU THR PHE TYR VAL ASP GLY 0.423077 0.813559
63 ALA ARG THR ALY GLN THR ALA 0.422764 0.783333
64 ALA ARG THR MLY GLN 0.421488 0.753846
65 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.421053 0.726027
66 PHE TYR ARG ALA LEU MET 0.42029 0.822581
67 ALA ALA LEU THR ARG ALA 0.420168 0.839286
68 THR ASN GLU TYR LYS VAL 0.419355 0.842105
69 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.418803 0.839286
70 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.418033 0.824561
71 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.41791 0.720588
72 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.416667 0.868852
73 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.416667 0.797101
74 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.416667 0.728571
75 TYR HIS SEP VAL VAL ARG TYR ALA 0.416107 0.712329
76 PTR LEU ARG VAL ALA 0.415385 0.78125
77 SEP GLN GLU TYR NH2 0.415254 0.6875
78 ACE GLY VAL NLE ARG ILE NH2 0.415254 0.724138
79 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.414286 0.866667
80 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.413793 0.821429
81 PHQ GLN THR ALA ARG LYS NH2 FOA 0.412162 0.761194
82 ALA ARG 9AT 0.411765 0.836364
83 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.411348 0.793103
84 ARG ARG ARG VAL ARG 00S 0.408333 0.745763
85 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.406897 0.80303
86 ALA GLN THR ALA ARG ALY SER THR 0.406015 0.770492
87 THR ASN GLU TYR TYR VAL 0.405172 0.758621
88 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.404762 0.727273
89 ACE GLN THR ALA ARG BTK SER THR 0.40458 0.770492
90 GLU PRO VAL GLU THR THR ASP TYR 0.404255 0.705882
91 ALA ARG THR M3L GLN THR ALA ARG LYS 0.403226 0.691176
92 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.402439 0.760563
93 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.401408 0.830508
94 ARG VAL LEU PHE GLU ALA MET 0.401408 0.758065
95 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.4 0.705882
96 ALA ARG THR LYS GLN THR ALA ARG LYS 0.4 0.810345
97 ALA GLN PHE SER ALA SER ALA SER ARG 0.4 0.877193
98 ALA TYR ARG 0.4 0.872727
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE ALA ARG THR GLU VAL TYR NH2; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6UCS; Ligand: Q41; 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: 6ucs.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6UCS; Ligand: Q41; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6ucs.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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