Receptor
PDB id Resolution Class Description Source Keywords
6PI1 1.7 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF MARINOBACTER SUBTERRANI ACETYLPOLYAMINE AMIDOHYDROLASE (MSAPAH) COMPLEXED WITH 4-(DIMETHYLAMINO)-N-H YDROXYAMINO)-7-OXOHEPTYL]BENZAMIDE 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
ZN B:401;
A:401;
D:401;
C:401;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
B3N D:405;
A:405;
B:406;
C:405;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 ic50 = 160 uM
307.388 C16 H25 N3 O3 CN(C)...
K D:403;
B:403;
A:402;
A:403;
C:403;
C:402;
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: B3N; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 B3N 1 1
2 AH4 0.513889 0.738462
Similar Ligands (3D)
Ligand no: 1; Ligand: B3N; Similar ligands found: 6
No: Ligand Similarity coefficient
1 UFJ 0.9065
2 SHH 0.8989
3 EG2 0.8905
4 TSN 0.8870
5 2VZ 0.8602
6 BNI 0.8568
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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