Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1430;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
HEM A:1431;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
K2B A:1429;
 Valid;
 none;
 Kd = 1.18 uM
384.638 C27 H44 O CC(C)...
SO4 A:1428;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
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: K2B; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 K2B 1 1
2 DL4 0.8 0.775
3 3G6 0.641975 0.74359
4 FFA 0.5625 0.763158
5 TES 0.5625 0.763158
6 STR 0.542169 0.852941
7 1CA 0.511364 0.714286
8 TH2 0.494624 0.756098
9 CLR 0.494624 0.861111
10 Y01 0.471154 0.780488
11 ASD 0.457831 0.852941
12 XCA 0.421569 0.756098
13 2OB 0.418803 0.864865
14 5JK 0.40404 0.794872
15 HCR 0.40404 0.794872
16 CLL 0.401639 0.864865
Similar Ligands (3D)
Ligand no: 1; Ligand: K2B; Similar ligands found: 19
No: Ligand Similarity coefficient
1 HC3 0.9640
2 HCD 0.9625
3 ERG 0.9450
4 HC9 0.9443
5 4OA 0.9401
6 DL7 0.9365
7 D7S 0.9358
8 CHD 0.9292
9 HC2 0.9266
10 3KL 0.9194
11 2DC 0.9190
12 0T9 0.9183
13 LAN 0.9044
14 L39 0.8979
15 CHC 0.8934
16 C3S 0.8883
17 30Q 0.8742
18 HE7 0.8734
19 20E 0.8700
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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