Receptor
PDB id Resolution Class Description Source Keywords
6DZ0 1.62 Å EC: 2.4.2.28 CRYSTAL STRUCTURE OF HUMAN 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHORYLASE IN COMPLEX WITH (3R,4S)-1-((4-AMINO-5H-PYRROLD ]PYRIMIDIN-7-YL)METHYL)-4-((PENT-4-YN-1-YLTHIO)METHYL)PYRROL HOMO SAPIENS MTAP ENZYME CANCER PHOSPHORYLASE TRANSFERASE
Ref.: SELECTIVE INHIBITORS OF HELICOBACTER PYLORI METHYLTHIOADENOSINE NUCLEOSIDASE AND HUMAN METHYLTHIOADENOSINE PHOSPHORYLASE. J. MED. CHEM. V. 62 3286 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:303;
A:306;
A:305;
A:302;
A:304;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
CL A:308;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
PO4 A:301;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
OS3 A:307;
 Valid;
 none;
 Kd = 0.94 nM
345.462 C17 H23 N5 O S C#CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6DYZ 1.62 Å EC: 2.4.2.28 CRYSTAL STRUCTURE OF HUMAN 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHORYLASE IN COMPLEX WITH (3R,4S)-1-((4-AMINO-5H-PYRROLD ]PYRIMIDIN-7-YL)METHYL)-4-((PROP-2-YN-1-YLTHIO)METHYL)PYRROL HOMO SAPIENS MTAP ENZYME CANCER PHOSPHORYLASE TRANSFERASE
Ref.: SELECTIVE INHIBITORS OF HELICOBACTER PYLORI METHYLTHIOADENOSINE NUCLEOSIDASE AND HUMAN METHYLTHIOADENOSINE PHOSPHORYLASE. J. MED. CHEM. V. 62 3286 2019
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1CB0 - ADE C5 H5 N5 c1[nH]c2c(....
2 1SD2 - MTH C12 H16 N4 O3 S CSC[C@@H]1....
3 1CG6 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
4 1K27 Ki = 1 nM MTM C12 H19 N5 O2 S CSC[C@@H]1....
5 1SD1 - FMC C10 H13 N5 O4 c1nc2c(c(n....
6 6DZ0 Kd = 0.94 nM OS3 C17 H23 N5 O S C#CCCCSC[C....
7 6DZ3 Kd = 1.3 nM OS6 C21 H32 N8 O S CCCCn1cc(n....
8 6DYZ Kd = 0.63 nM OS2 C15 H19 N5 O S C#CCSC[C@H....
9 6DZ2 Kd = 1.4 nM OS5 C24 H30 N8 O S c1ccc(cc1)....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1CB0 - ADE C5 H5 N5 c1[nH]c2c(....
2 1SD2 - MTH C12 H16 N4 O3 S CSC[C@@H]1....
3 1CG6 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
4 1K27 Ki = 1 nM MTM C12 H19 N5 O2 S CSC[C@@H]1....
5 1SD1 - FMC C10 H13 N5 O4 c1nc2c(c(n....
6 6DZ0 Kd = 0.94 nM OS3 C17 H23 N5 O S C#CCCCSC[C....
7 6DZ3 Kd = 1.3 nM OS6 C21 H32 N8 O S CCCCn1cc(n....
8 6DYZ Kd = 0.63 nM OS2 C15 H19 N5 O S C#CCSC[C@H....
9 6DZ2 Kd = 1.4 nM OS5 C24 H30 N8 O S c1ccc(cc1)....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5FAK - ADE C5 H5 N5 c1[nH]c2c(....
2 5F7O - ADE C5 H5 N5 c1[nH]c2c(....
3 5F77 - ADE C5 H5 N5 c1[nH]c2c(....
4 5F7X - TBN C11 H14 N4 O4 c1cn(c2c1c....
5 5F76 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
6 5F7J - ADE C5 H5 N5 c1[nH]c2c(....
7 3T94 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
8 1CB0 - ADE C5 H5 N5 c1[nH]c2c(....
9 1SD2 - MTH C12 H16 N4 O3 S CSC[C@@H]1....
10 1CG6 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
11 1K27 Ki = 1 nM MTM C12 H19 N5 O2 S CSC[C@@H]1....
12 1SD1 - FMC C10 H13 N5 O4 c1nc2c(c(n....
13 6DZ0 Kd = 0.94 nM OS3 C17 H23 N5 O S C#CCCCSC[C....
14 6DZ3 Kd = 1.3 nM OS6 C21 H32 N8 O S CCCCn1cc(n....
15 6DYZ Kd = 0.63 nM OS2 C15 H19 N5 O S C#CCSC[C@H....
16 6DZ2 Kd = 1.4 nM OS5 C24 H30 N8 O S c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OS3; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 OS3 1 1
2 BIG 0.777778 0.903226
3 GMD 0.777778 0.918033
4 OS2 0.753086 0.965517
5 2EL 0.697674 0.875
6 HCE 0.666667 0.873016
7 TDI 0.666667 0.870968
8 4F0 0.666667 0.870968
9 DF9 0.633333 0.915254
10 OS6 0.61165 0.823529
11 4EH 0.597826 0.857143
12 C1Y 0.595238 0.870968
13 OS5 0.592593 0.861538
14 4CT 0.586957 0.818182
15 3QA 0.56383 0.875
16 AGV 0.43956 0.80303
Similar Ligands (3D)
Ligand no: 1; Ligand: OS3; Similar ligands found: 1
No: Ligand Similarity coefficient
1 SAH 0.8593
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6DYZ; Ligand: OS2; 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: 6dyz.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6DYZ; Ligand: OS2; 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: 6dyz.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6DYZ; Ligand: OS2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6dyz.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
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