Receptor
PDB id Resolution Class Description Source Keywords
1zz1 1.57 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF A HDAC-LIKE PROTEIN WITH SAHA BOUND ALCALIGENACEAE BACTERIUM HYDROLASE
Ref.: CRYSTAL STRUCTURE OF A BACTERIAL CLASS 2 HISTONE DE HOMOLOGUE J.MOL.BIOL. V. 354 107 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:2449;
A:2450;
B:2549;
B:2550;
C:2649;
C:2650;
D:2749;
D:2750;
 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
39.098 K [K+]
SHH A:2452;
B:2552;
C:2652;
D:2752;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 ic50 = 0.95 uM
264.32 C14 H20 N2 O3 c1ccc...
ZN A:2451;
B:2551;
C:2651;
D:2751;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5G1C 1.81 Å EC: 3.5.1.- STRUCTURE OF HDAC LIKE PROTEIN FROM BORDETELLA ALCALIGENES B PHOTOSWITCHABLE PYRAZOLE INHIBITOR CEW395 ALCALIGENES HYDROLASE HDAH HDAC HDLP
Ref.: TOWARD PHOTOPHARMACOLOGICAL ANTIMICROBIAL CHEMOTHER PHOTOSWITCHABLE AMIDOHYDROLASE INHIBITORS. ACS INFECT DIS V. 3 152 2017
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1ZZ1 ic50 = 0.95 uM SHH C14 H20 N2 O3 c1ccc(cc1)....
2 2GH6 - CF3 C15 H18 F3 N O2 c1ccc(cc1)....
3 2VCG - S17 C18 H25 Br N2 O5 COC(=O)[C@....
4 5G17 Kd = 0.2 uM 6DK C15 H20 F3 N O3 c1ccc(cc1)....
5 1ZZ3 ic50 = 0.29 uM 3YP C8 H15 N O2 C1CCC(C1)C....
6 5G1A Kd = 0.27 uM 7H1 C14 H8 F12 N2 O3 c1ccc(cc1)....
7 5G3W - C65 C15 H13 N3 O2 c1ccc(cc1)....
8 6GJK - MLT C4 H6 O5 C([C@H](C(....
9 5G1C ic50 = 0.14 uM 9RB C15 H17 N5 O2 Cc1c(c(n(n....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1ZZ1 ic50 = 0.95 uM SHH C14 H20 N2 O3 c1ccc(cc1)....
2 2GH6 - CF3 C15 H18 F3 N O2 c1ccc(cc1)....
3 2VCG - S17 C18 H25 Br N2 O5 COC(=O)[C@....
4 5G17 Kd = 0.2 uM 6DK C15 H20 F3 N O3 c1ccc(cc1)....
5 1ZZ3 ic50 = 0.29 uM 3YP C8 H15 N O2 C1CCC(C1)C....
6 5G1A Kd = 0.27 uM 7H1 C14 H8 F12 N2 O3 c1ccc(cc1)....
7 5G3W - C65 C15 H13 N3 O2 c1ccc(cc1)....
8 6GJK - MLT C4 H6 O5 C([C@H](C(....
9 5G1C ic50 = 0.14 uM 9RB C15 H17 N5 O2 Cc1c(c(n(n....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5G10 ic50 = 9.7 nM 6DK C15 H20 F3 N O3 c1ccc(cc1)....
2 5G11 ic50 = 62 nM 7H1 C14 H8 F12 N2 O3 c1ccc(cc1)....
3 5LI3 ic50 = 0.053 uM 9RB C15 H17 N5 O2 Cc1c(c(n(n....
4 1ZZ1 ic50 = 0.95 uM SHH C14 H20 N2 O3 c1ccc(cc1)....
5 2GH6 - CF3 C15 H18 F3 N O2 c1ccc(cc1)....
6 2VCG - S17 C18 H25 Br N2 O5 COC(=O)[C@....
7 5G17 Kd = 0.2 uM 6DK C15 H20 F3 N O3 c1ccc(cc1)....
8 1ZZ3 ic50 = 0.29 uM 3YP C8 H15 N O2 C1CCC(C1)C....
9 5G1A Kd = 0.27 uM 7H1 C14 H8 F12 N2 O3 c1ccc(cc1)....
10 5G3W - C65 C15 H13 N3 O2 c1ccc(cc1)....
11 6GJK - MLT C4 H6 O5 C([C@H](C(....
12 5G1C ic50 = 0.14 uM 9RB C15 H17 N5 O2 Cc1c(c(n(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SHH; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 SHH 1 1
2 CF3 0.673469 0.604167
3 UFJ 0.632653 0.913043
4 6DK 0.622642 0.607843
5 9Z8 0.584906 0.659574
6 UFS 0.516667 0.875
7 7XA 0.466667 0.695652
8 OKS 0.456522 0.695652
9 6XA 0.444444 0.673913
10 SPB 0.403226 0.617021
11 5XA 0.4 0.652174
Similar Ligands (3D)
Ligand no: 1; Ligand: SHH; Similar ligands found: 8
No: Ligand Similarity coefficient
1 B3N 0.8989
2 XH8 0.8791
3 9P1 0.8635
4 ML6 0.8611
5 TSN 0.8606
6 3M5 0.8533
7 QAP 0.8533
8 M7K 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5G1C; Ligand: 9RB; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 5g1c.bio1) has 97 residues
No: Leader PDB Ligand Sequence Similarity
1 6FYZ EBE 34.0541
2 6FYZ EBE 34.0541
3 5G0H E1Z 42.7027
Pocket No.: 2; Query (leader) PDB : 5G1C; Ligand: 9RB; 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: 5g1c.bio1) has 97 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5G1C; Ligand: 9RB; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 5g1c.bio1) has 97 residues
No: Leader PDB Ligand Sequence Similarity
1 6FYZ EBE 34.0541
2 6FYZ EBE 34.0541
3 5G0H E1Z 42.7027
Pocket No.: 4; Query (leader) PDB : 5G1C; Ligand: 9RB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5g1c.bio1) has 97 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback