Receptor
PDB id Resolution Class Description Source Keywords
3DCJ 2.2 Å EC: 2.1.2.2 CRYSTAL STRUCTURE OF GLYCINAMIDE FORMYLTRANSFERASE (PURN) FR MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH 5-METHYL-5,6,7,8T ETRAHYDROFOLIC ACID DERIVATIVE MYCOBACTERIUM TUBERCULOSIS GLYCINAMIDE FORMYLTRANSFERASE PURN TRANSFERASE
Ref.: STRUCTURES OF GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMY (PURN) FROM MYCOBACTERIUM TUBERCULOSIS REVEAL A NOV WITH RELEVANCE TO DRUG DISCOVERY. J.MOL.BIOL. V. 389 722 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:302;
B:302;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
MG A:301;
 Invalid;
 none;
 submit data
24.305 Mg [Mg+2...
NO3 B:301;
 Invalid;
 none;
 submit data
62.005 N O3 [N+](...
THH A:401;
B:401;
 Valid;
Valid;
 none;
none;
 submit data
459.456 C20 H25 N7 O6 CN1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DCJ 2.2 Å EC: 2.1.2.2 CRYSTAL STRUCTURE OF GLYCINAMIDE FORMYLTRANSFERASE (PURN) FR MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH 5-METHYL-5,6,7,8T ETRAHYDROFOLIC ACID DERIVATIVE MYCOBACTERIUM TUBERCULOSIS GLYCINAMIDE FORMYLTRANSFERASE PURN TRANSFERASE
Ref.: STRUCTURES OF GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMY (PURN) FROM MYCOBACTERIUM TUBERCULOSIS REVEAL A NOV WITH RELEVANCE TO DRUG DISCOVERY. J.MOL.BIOL. V. 389 722 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3DCJ - THH C20 H25 N7 O6 CN1c2c(nc(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3DCJ - THH C20 H25 N7 O6 CN1c2c(nc(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3DCJ - THH C20 H25 N7 O6 CN1c2c(nc(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: THH; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 THH 1 1
2 C2F 0.571429 0.84
3 L34 0.551402 0.888889
4 TLL 0.526316 0.818182
5 FFO 0.495495 0.8
6 FON 0.486726 0.8
7 L24 0.477064 0.828571
8 1YJ 0.455357 0.733333
9 THG 0.455357 0.733333
10 THF 0.447368 0.75641
11 L37 0.432692 0.811594
12 04J 0.431193 0.820895
Similar Ligands (3D)
Ligand no: 1; Ligand: THH; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DCJ; Ligand: THH; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3dcj.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6EDK 1YA 23.2558
2 5UIJ TYD 25.1163
Pocket No.: 2; Query (leader) PDB : 3DCJ; Ligand: THH; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 3dcj.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6EDK 1YA 23.2558
Pocket No.: 3; Query (leader) PDB : 3DCJ; Ligand: THH; 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: 3dcj.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3DCJ; Ligand: THH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3dcj.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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