Receptor
PDB id Resolution Class Description Source Keywords
6PHR 1.65 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF MARINOBACTER SUBTERRANI ACETYLPOLYAMINE AMIDOHYDROLASE (MSAPAH) COMPLEXED WITH 5-[(3-AMINOPROPYL) A MINO]PENTANE-1-THIOL MARINOBACTER SUBTERRANI ACETYLPOLYAMINE AMIDOHYDROLASE POLYAMINE DEACETYLASE HYDROHYDROLASE INHIBITOR HYDROLASE-INHIBITOR COMPLEX
Ref.: STRUCTURE AND FUNCTION OF THE ACETYLPOLYAMINE AMIDO FROM THE DEEP EARTH HALOPHILEMARINOBACTER SUBTERRAN BIOCHEMISTRY V. 58 3755 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:504;
B:504;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
SS9 B:502;
A:502;
 Valid;
Valid;
 none;
none;
 ic50 = 160 uM
176.323 C8 H20 N2 S C(CCN...
ZN B:503;
A:503;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
K A:506;
A:505;
B:505;
B:506;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
39.098 K [K+]
MES B:501;
A:501;
 Invalid;
Invalid;
 none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PHR 1.65 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF MARINOBACTER SUBTERRANI ACETYLPOLYAMINE AMIDOHYDROLASE (MSAPAH) COMPLEXED WITH 5-[(3-AMINOPROPYL) A MINO]PENTANE-1-THIOL MARINOBACTER SUBTERRANI ACETYLPOLYAMINE AMIDOHYDROLASE POLYAMINE DEACETYLASE HYDROHYDROLASE INHIBITOR HYDROLASE-INHIBITOR COMPLEX
Ref.: STRUCTURE AND FUNCTION OF THE ACETYLPOLYAMINE AMIDO FROM THE DEEP EARTH HALOPHILEMARINOBACTER SUBTERRAN BIOCHEMISTRY V. 58 3755 2019
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 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)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 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)....
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: SS9; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 SS9 1 1
2 SPM 0.653846 0.958333
3 SPD 0.607143 0.958333
4 NSD 0.6 0.875
5 TER 0.548387 0.958333
6 OKP 0.527778 0.638889
7 37Z 0.5 0.875
8 FKS 0.475 0.621622
9 Q9C 0.435897 0.69697
10 SP5 0.414634 0.69697
Similar Ligands (3D)
Ligand no: 1; Ligand: SS9; Similar ligands found: 33
No: Ligand Similarity coefficient
1 D10 0.9428
2 DKA 0.9421
3 DIA 0.9265
4 HPL 0.9252
5 KNA 0.9243
6 DE1 0.9206
7 8AC 0.9187
8 ODI 0.9173
9 U4G 0.9112
10 OYA 0.9072
11 TEG 0.9058
12 OC9 0.9052
13 OCA 0.9044
14 9OD 0.9015
15 5UF 0.9004
16 DAO 0.8978
17 11A 0.8916
18 N8C 0.8901
19 NOT 0.8862
20 PML 0.8859
21 7XA 0.8845
22 4DI 0.8835
23 OKS 0.8819
24 FXY 0.8741
25 HAR 0.8698
26 AE3 0.8680
27 M1T 0.8668
28 GVA 0.8657
29 011 0.8635
30 ZE7 0.8621
31 RED 0.8603
32 XOG 0.8595
33 AZ1 0.8564
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PHR; Ligand: SS9; 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: 6phr.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6PHR; Ligand: SS9; 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: 6phr.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
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