Receptor
PDB id Resolution Class Description Source Keywords
2XC3 1.5 Å EC: 1.14.-.- X-RAY STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS CYP125 BOUND T REVERSE TYPE I INHIBITOR MYCOBACTERIUM TUBERCULOSIS OXIDOREDUCTASE METAL-BINDING
Ref.: REVERSE TYPE I INHIBITOR OF MYCOBACTERIUMTUBERCULOS CYP125A1. BIOORG.MED.CHEM.LETT. V. 21 332 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:1433;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
RT8 A:1434;
 Valid;
 none;
 Kd = 1.68 uM
404.505 C24 H28 N4 O2 CC1CC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X5W 1.58 Å EC: 1.14.-.- X-RAY STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS CYTOCHROME P45 IN COMPLEX WITH SUBSTRATE CHOLEST-4-EN-3-ONE MYCOBACTERIUM TUBERCULOSIS CHOLESTEROL DEGRADATION METAL-BINDING OXIDOREDUCTASE
Ref.: MYCOBACTERIUM TUBERCULOSIS CYP125A1, A STEROID C27 MONOOXYGENASE THAT DETOXIFIES INTRACELLULARLY GENER CHOLEST-4-EN-3-ONE. MOL.MICROBIOL. V. 77 730 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3IW2 Kd = 11.7 uM EKO C18 H15 Cl3 N2 O c1cc(ccc1C....
2 3IW1 - ASD C19 H26 O2 C[C@]12CCC....
3 2X5W Kd = 1.18 uM K2B C27 H44 O CC(C)CCC[C....
4 2XC3 Kd = 1.68 uM RT8 C24 H28 N4 O2 CC1CCC(CC1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3IW2 Kd = 11.7 uM EKO C18 H15 Cl3 N2 O c1cc(ccc1C....
2 3IW1 - ASD C19 H26 O2 C[C@]12CCC....
3 2X5W Kd = 1.18 uM K2B C27 H44 O CC(C)CCC[C....
4 2XC3 Kd = 1.68 uM RT8 C24 H28 N4 O2 CC1CCC(CC1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6BLD Kd = 3.6 uM DXJ C13 H20 O CC(=CCC/C(....
2 6T0J Kd = 3.4 uM RWZ C22 H38 N2 CC(=CCC/C(....
3 2WM4 - VGJ C20 H40 O2 CC(C)CCC[C....
4 3IW2 Kd = 11.7 uM EKO C18 H15 Cl3 N2 O c1cc(ccc1C....
5 3IW1 - ASD C19 H26 O2 C[C@]12CCC....
6 2X5W Kd = 1.18 uM K2B C27 H44 O CC(C)CCC[C....
7 2XC3 Kd = 1.68 uM RT8 C24 H28 N4 O2 CC1CCC(CC1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RT8; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 RT8 1 1
2 25S 0.552381 0.714286
3 CM9 0.539326 0.811321
4 TW5 0.517857 0.703125
5 26N 0.517857 0.692308
6 WVH 0.513043 0.714286
7 J5Y 0.483607 0.707692
8 R59 0.4 0.607143
9 R38 0.4 0.607143
Similar Ligands (3D)
Ligand no: 1; Ligand: RT8; 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 : 2X5W; Ligand: K2B; 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: 2x5w.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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