Receptor
PDB id Resolution Class Description Source Keywords
3Q9E 2.5 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF H159A APAH COMPLEXED WITH ACETYLSPERMIN 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;
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Part of Protein;
Part of Protein;
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39.098 K [K+]
NA 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;
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22.99 Na [Na+]
SP5 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;
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Valid;
Valid;
Valid;
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Valid;
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Valid;
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244.377 C12 H28 N4 O CC(=O...
ZN 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;
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: SP5; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 SP5 1 1
2 Q9C 0.828571 1
3 TER 0.555556 0.71875
4 SPM 0.545455 0.71875
5 SPD 0.514286 0.71875
6 NSD 0.454545 0.65625
7 5D4 0.432432 0.8
8 37Z 0.428571 0.65625
9 XS6 0.416667 0.674419
10 SS9 0.414634 0.69697
Similar Ligands (3D)
Ligand no: 1; Ligand: SP5; Similar ligands found: 12
No: Ligand Similarity coefficient
1 SSV 0.9383
2 MYR 0.9377
3 F15 0.9166
4 TDA 0.9028
5 PL3 0.8987
6 PLM 0.8963
7 BMJ 0.8915
8 BDD 0.8812
9 BRC 0.8798
10 ACA ACA 0.8737
11 C14 0.8723
12 PAM 0.8715
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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