Receptor
PDB id Resolution Class Description Source Keywords
6PIA 1.75 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF MARINOBACTER SUBTERRANI ACETYLPOLYAMINE AMIDOHYDROLASE (MSAPAH) COMPLEXED WITH 6-[(3-AMINOPROPYL)AMH YDROXYHEXANAMIDE 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
XS6 C:406;
D:405;
A:407;
B:406;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 ic50 = 550 uM
203.282 C9 H21 N3 O2 C(CCC...
ZN B:401;
A:401;
C:401;
D:401;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
EDO A:405;
A:406;
C:405;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
K D:403;
B:403;
A:402;
A:403;
C:402;
C:403;
B:402;
D:402;
 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+]
MG B:404;
D:404;
B:405;
C:404;
A:404;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
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: XS6; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 XS6 1 1
2 6XA 0.605263 0.875
3 7XA 0.589744 0.9
4 OKS 0.575 0.9
5 5XA 0.552632 0.85
6 OKP 0.444444 0.666667
7 Q9C 0.434783 0.674419
8 SP5 0.416667 0.674419
Similar Ligands (3D)
Ligand no: 1; Ligand: XS6; Similar ligands found: 22
No: Ligand Similarity coefficient
1 DAO 0.9189
2 9OD 0.8998
3 Y39 0.8994
4 M12 0.8990
5 TER 0.8974
6 BDD 0.8961
7 11A 0.8953
8 MD2 0.8883
9 HXD 0.8870
10 U4G 0.8862
11 GC7 0.8858
12 1DO 0.8838
13 3X1 0.8836
14 C14 0.8814
15 5UF 0.8796
16 5D4 0.8753
17 CBH 0.8722
18 SPM 0.8721
19 AZ1 0.8709
20 MYR 0.8690
21 HZZ 0.8663
22 NC4 0.8648
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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