Receptor
PDB id Resolution Class Description Source Keywords
3q9c 2.3 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF H159A APAH COMPLEXED WITH N8-ACETYLSPER MYCOPLANA RAMOSA HDAC POLYAMINE ARGINASE FOLD DEACETYLASE HYDROLASE
Ref.: STRUCTURE OF PROKARYOTIC POLYAMINE DEACETYLASE REVE EVOLUTIONARY FUNCTIONAL RELATIONSHIPS WITH EUKARYOT HISTONE DEACETYLASES . BIOCHEMISTRY V. 50 1808 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:342;
B:342;
C:342;
D:342;
E:342;
F:342;
G:342;
H:342;
I:342;
J:342;
K:342;
L:342;
 Part of Protein;
Part of Protein;
Part of Protein;
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39.098 K [K+]
NA A:344;
B:344;
C:344;
D:344;
E:344;
F:344;
G:344;
H:344;
I:344;
J:344;
K:344;
L:344;
 Part of Protein;
Part of Protein;
Part of Protein;
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22.99 Na [Na+]
Q9C A:401;
B:402;
C:403;
D:404;
E:405;
F:406;
G:407;
H:408;
I:409;
J:410;
K:411;
L:412;
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Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
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Valid;
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187.283 C9 H21 N3 O CC(=O...
ZN A:343;
B:343;
C:343;
D:343;
E:343;
F:343;
G:343;
H:343;
I:343;
J:343;
K:343;
L:343;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
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65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZUR 1.13 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF ACETYLPOLYAMINE AMIDOHYDROLASE FROM MYC RAMOSA IN COMPLEX WITH A HYDROXAMATE INHIBITOR MYCOPLANA RAMOSA ACETYLPOLYAMINE AMIDOHYDROLASE ARGINASE FOLD ENZYME-INHIBICOMPLEX POLYAMINE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DESIGN, SYNTHESIS, AND EVALUATION OF POLYAMINE DEAC INHIBITORS, AND HIGH-RESOLUTION CRYSTAL STRUCTURES COMPLEXES WITH ACETYLPOLYAMINE AMIDOHYDROLASE. BIOCHEMISTRY V. 54 4692 2015
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 3Q9C - Q9C C9 H21 N3 O CC(=O)NCCC....
2 4ZUN ic50 = 26 uM SS9 C8 H20 N2 S C(CCNCCCN)....
3 4ZUM - FKS C10 H21 F3 N2 O2 C(CCC(C(F)....
4 3Q9B - B3N C16 H25 N3 O3 CN(C)c1ccc....
5 4ZUQ ic50 = 0.13 uM 6XA C6 H14 N2 O2 C(CCC(=O)N....
6 4ZUP ic50 = 0.17 uM 5XA C5 H12 N2 O2 C(CCN)CC(=....
7 3Q9E - SP5 C12 H28 N4 O CC(=O)NCCC....
8 4ZUO ic50 = 0.39 uM XS6 C9 H21 N3 O2 C(CCC(=O)N....
9 4ZUR ic50 = 0.068 uM 7XA C7 H16 N2 O2 C(CCCN)CCC....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 3Q9C - Q9C C9 H21 N3 O CC(=O)NCCC....
2 4ZUN ic50 = 26 uM SS9 C8 H20 N2 S C(CCNCCCN)....
3 4ZUM - FKS C10 H21 F3 N2 O2 C(CCC(C(F)....
4 3Q9B - B3N C16 H25 N3 O3 CN(C)c1ccc....
5 4ZUQ ic50 = 0.13 uM 6XA C6 H14 N2 O2 C(CCC(=O)N....
6 4ZUP ic50 = 0.17 uM 5XA C5 H12 N2 O2 C(CCN)CC(=....
7 3Q9E - SP5 C12 H28 N4 O CC(=O)NCCC....
8 4ZUO ic50 = 0.39 uM XS6 C9 H21 N3 O2 C(CCC(=O)N....
9 4ZUR ic50 = 0.068 uM 7XA C7 H16 N2 O2 C(CCCN)CCC....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6PHT ic50 = 390 uM OKP C8 H21 B N2 O2 B(CCCCCNCC....
2 6PIC ic50 = 410 uM 6XA C6 H14 N2 O2 C(CCC(=O)N....
3 6PIA ic50 = 550 uM XS6 C9 H21 N3 O2 C(CCC(=O)N....
4 6PID ic50 = 380 uM OKS C8 H18 N2 O2 C(CCCC(=O)....
5 6PI1 ic50 = 160 uM B3N C16 H25 N3 O3 CN(C)c1ccc....
6 6PHZ ic50 = 350 uM FKS C10 H21 F3 N2 O2 C(CCC(C(F)....
7 6PHR ic50 = 160 uM SS9 C8 H20 N2 S C(CCNCCCN)....
8 3Q9C - Q9C C9 H21 N3 O CC(=O)NCCC....
9 4ZUN ic50 = 26 uM SS9 C8 H20 N2 S C(CCNCCCN)....
10 4ZUM - FKS C10 H21 F3 N2 O2 C(CCC(C(F)....
11 3Q9B - B3N C16 H25 N3 O3 CN(C)c1ccc....
12 4ZUQ ic50 = 0.13 uM 6XA C6 H14 N2 O2 C(CCC(=O)N....
13 4ZUP ic50 = 0.17 uM 5XA C5 H12 N2 O2 C(CCN)CC(=....
14 3Q9E - SP5 C12 H28 N4 O CC(=O)NCCC....
15 4ZUO ic50 = 0.39 uM XS6 C9 H21 N3 O2 C(CCC(=O)N....
16 4ZUR ic50 = 0.068 uM 7XA C7 H16 N2 O2 C(CCCN)CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: Q9C; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 Q9C 1 1
2 SP5 0.828571 1
3 SPM 0.580645 0.71875
4 SPD 0.545455 0.71875
5 TER 0.5 0.71875
6 5D4 0.5 0.8
7 NSD 0.483871 0.65625
8 37Z 0.454545 0.65625
9 SS9 0.435897 0.69697
10 XS6 0.434783 0.674419
Similar Ligands (3D)
Ligand no: 1; Ligand: Q9C; Similar ligands found: 32
No: Ligand Similarity coefficient
1 U4G 0.9510
2 DAO 0.9408
3 11A 0.9408
4 OKP 0.9390
5 DKA 0.9303
6 GC7 0.9213
7 9OD 0.9188
8 5UF 0.9167
9 BDD 0.9131
10 AZ1 0.9065
11 M12 0.9047
12 DE1 0.9041
13 KNA 0.8990
14 3X1 0.8966
15 KAP 0.8956
16 D9L 0.8927
17 Y39 0.8916
18 BOW 0.8916
19 OKS 0.8869
20 1DO 0.8853
21 ZE7 0.8814
22 8AC 0.8805
23 N8C 0.8793
24 MD2 0.8772
25 O48 0.8710
26 DXJ 0.8707
27 D10 0.8703
28 3LA 0.8692
29 HXD 0.8680
30 TDA 0.8617
31 LBY 0.8561
32 FOF 0.8551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZUR; Ligand: 7XA; 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: 4zur.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ZUR; Ligand: 7XA; 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: 4zur.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
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