Receptor
PDB id Resolution Class Description Source Keywords
6FHU 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BAZ2A PHD ZINC FINGER IN COMPLEX WITH H PEPTIDE HOMO SAPIENS TRANSCRIPTION PHD ZINC FINGER BROMODOMAIN BAZ2A HISTONEEPIGENETIC H3
Ref.: TARGETING LIGANDABLE POCKETS ON PLANT HOMEODOMAIN ( FINGER DOMAINS BY A FRAGMENT-BASED APPROACH. ACS CHEM. BIOL. V. 13 915 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN C:1801;
A:1802;
D:1802;
C:1802;
B:1801;
B:1802;
A:1801;
D:1801;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
GOL C:1803;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
ALA ARG 9AT H:1;
G:1;
F:1;
 Valid;
Valid;
Valid;
 none;
Atoms found LESS than expected: % Diff = 0.208;
Atoms found LESS than expected: % Diff = 0.208;
 Kd = 2.3 mM
347.42 n/a O=C(N...
PO4 D:1803;
A:1803;
B:1803;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5T8R 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN BAZ2A PHD ZINC FINGER IN COMPLEX UNMODIFIED H3 10-MER HOMO SAPIENS PHD ZINC FINGERS HISTONE3 COMPLEX TRANSCRIPTION
Ref.: STRUCTURAL BASIS OF MOLECULAR RECOGNITION OF HELICA H3 TAIL BY PHD FINGER DOMAINS. BIOCHEM. J. V. 474 1633 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5T8R Kd = 51 uM ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
2 6FHU Kd = 2.3 mM ALA ARG 9AT n/a n/a
3 6FI0 - DEW C9 H12 N2 O S c1csc2c1CN....
4 6FKP - ALA ARG THR ALA ALA THR ALA ARG LYS SER n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6FHQ Kd = 3.4 mM DE5 C5 H7 N3 O S c1csc(n1)N....
2 5T8R Kd = 51 uM ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
3 6FHU Kd = 2.3 mM ALA ARG 9AT n/a n/a
4 6FI0 - DEW C9 H12 N2 O S c1csc2c1CN....
5 6FKP - ALA ARG THR ALA ALA THR ALA ARG LYS SER n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6FHQ Kd = 3.4 mM DE5 C5 H7 N3 O S c1csc(n1)N....
2 2PUY Kd ~ 30 uM ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
3 5T8R Kd = 51 uM ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
4 6FHU Kd = 2.3 mM ALA ARG 9AT n/a n/a
5 6FI0 - DEW C9 H12 N2 O S c1csc2c1CN....
6 6FKP - ALA ARG THR ALA ALA THR ALA ARG LYS SER n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA ARG 9AT; Similar ligands found: 82
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ARG 9AT 1 1
2 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.621622 0.978723
3 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.605263 0.958333
4 ARG ARG ARG GLU THR GLN VAL 0.602564 0.901961
5 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.590909 0.87234
6 ALA ARG THR LYS GLN THR ALA ARG 0.575 0.938776
7 ALA ARG THR MLY GLN 0.560976 0.779661
8 ALA ARG THR ALY GLN THR ALA 0.559524 0.884615
9 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.559524 0.754098
10 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.554217 0.793103
11 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.552941 0.754098
12 ALA ARG THR M3L GLN THR ALA ARG LYS 0.547619 0.766667
13 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.546512 0.779661
14 ALA ARG THR MLY GLN THR ALA ARG LYS 0.54023 0.793103
15 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.54023 0.851852
16 ALA ILE ARG SER 0.533333 0.877551
17 ALA MET ARG VAL 0.527027 0.769231
18 ALA ARG M3L SER 0.526316 0.704918
19 ALA ALA LEU THR ARG ALA 0.52439 0.958333
20 ALA ARG THR M3L GLN THR ALA ARG 0.522222 0.741935
21 ALA ARG TPO LYS 0.518519 0.77193
22 ALA ARG THR LYS GLN THR ALA ARG LYS 0.516484 0.92
23 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.494737 0.836364
24 THR ARG ARG GLU THR GLN LEU 0.494253 0.884615
25 ACE ALA ARG THR LYS GLN 0.493976 0.958333
26 LYS ARG ARG LYS SEP VAL 0.488095 0.728814
27 ALA ARG LYS LEU ASP 0.4875 0.807692
28 ARG ARG ALA ALA 0.486111 0.854167
29 ASN ARG LEU LEU LEU THR GLY 0.47619 0.884615
30 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.474747 0.741935
31 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.473118 0.884615
32 VAL ALA ARG SER 0.466667 0.877551
33 GLU ARG GLY MET THR 0.465909 0.814815
34 ARG GLU ARG SER PRO THR ARG 0.460674 0.68254
35 GLU ALA GLN THR ARG LEU 0.457447 0.92
36 LYS ARG LYS 0.452055 0.795918
37 GLU ARG THR ILE PRO ILE THR ARG GLU 0.45098 0.730159
38 VAL ARG MET 0.447368 0.75
39 ARG ARG GLY ILE NH2 0.447368 0.784314
40 ARG ARG ALA THR LYS MET NH2 0.446809 0.851852
41 ALA ARG 0.444444 0.829787
42 ALA ARG THR GLU LEU TYR ARG SER LEU 0.439252 0.779661
43 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.439024 0.816327
44 ARG GLY THR 0.438356 0.877551
45 ARG ARG ARG VAL ARG 00S 0.436782 0.740741
46 ARG SER ARG 0.43662 0.877551
47 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.435185 0.741935
48 ARG ARG GLY LEU NH2 0.434211 0.784314
49 ACE GLU ALA GLN THR ARG LEU 0.431579 0.901961
50 ALA ARG LYS SEP THR GLY GLY LYS 0.428571 0.779661
51 PRO SER ARG VAL 0.428571 0.803571
52 ALA ARG M3L SER THR GLY GLY ALY 0.428571 0.71875
53 GLN ARG SER THR SEP THR 0.427083 0.807018
54 ALA THR ARG ASN PHE SER GLY 0.425743 0.851852
55 ASN ARG LEU MET LEU THR GLY 0.425532 0.821429
56 ALA ARG MLY SER THR GLY GLY ALY 0.424528 0.741935
57 ALA ARG MLZ SER THR GLY GLY ALY 0.424528 0.793103
58 ALA PTR ARG 0.418605 0.672131
59 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.414634 0.897959
60 ACE GLY VAL NLE ARG ILE NH2 0.413793 0.784314
61 ACE ARG LYS VAL ARG MET 5XU 0.4125 0.769231
62 ACE ALA ARG THR GLU VAL TYR NH2 0.411765 0.836364
63 GLN ARG ALA THR LYS MET NH2 0.41 0.851852
64 GLN THR ALA ARG M3L SER 0.41 0.741935
65 ALA TYR ARG 0.409639 0.807692
66 ACE THR ARG GLU 0.408451 1
67 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.408163 0.901961
68 SAC ARG GLY THR GLN THR GLU 0.408163 0.884615
69 ARG ARG GLY CYS NH2 0.407895 0.78
70 THR ILE MET MET GLN ARG GLY 0.40625 0.821429
71 ILE GLN GLN SER ILE GLU ARG ILE 0.40625 0.865385
72 ALA ARG MLZ SER ALA PRO ALA THR 0.405405 0.676471
73 ALA MET ALA PRO ARG THR LEU LEU LEU 0.405405 0.676471
74 ARG GLU ALA ALA 0.405063 0.854167
75 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.403846 0.759259
76 ALA ARG LYS ILE ASP ASN LEU ASP 0.403846 0.767857
77 LYS GLN THR SER VAL 0.402597 0.745098
78 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.402062 0.836364
79 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.4 0.791667
80 ARG ARG ARG ARG ARG ARG ARG ARG 0.4 0.791667
81 ACE GLN THR ALA ARG BTK SER THR 0.4 0.867925
82 ASN ARG LEU ILE LEU THR GLY 0.4 0.823529
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ARG 9AT; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback