Receptor
PDB id Resolution Class Description Source Keywords
2WM4 2.11 Å EC: 1.14.-.- X-RAY STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS CYTOCHROME P450 CYP124 IN COMPLEX WITH PHYTANIC ACID MYCOBACTERIUM TUBERCULOSIS METAL-BINDING OXIDOREDUCTASE OMEGA-HYDROXYLATION P450 IRON HEME FATTY ACID MONOOXYGENASE
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF CYP124: A METHYL-BRANCHED LIPID {OMEGA}-HYDROXYLASE FROM MYCOBACTERIUM TUBERCULOSIS. PROC.NATL.ACAD.SCI.USA V. 106 20687 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1430;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
HEM A:450;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
VGJ A:1429;
Valid;
none;
submit data
312.53 C20 H40 O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WM4 2.11 Å EC: 1.14.-.- X-RAY STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS CYTOCHROME P450 CYP124 IN COMPLEX WITH PHYTANIC ACID MYCOBACTERIUM TUBERCULOSIS METAL-BINDING OXIDOREDUCTASE OMEGA-HYDROXYLATION P450 IRON HEME FATTY ACID MONOOXYGENASE
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF CYP124: A METHYL-BRANCHED LIPID {OMEGA}-HYDROXYLASE FROM MYCOBACTERIUM TUBERCULOSIS. PROC.NATL.ACAD.SCI.USA V. 106 20687 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 2WM4 - VGJ C20 H40 O2 CC(C)CCC[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2WM4 - VGJ C20 H40 O2 CC(C)CCC[C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2WM4 - VGJ C20 H40 O2 CC(C)CCC[C....
2 3IW2 Kd = 11.7 uM EKO C18 H15 Cl3 N2 O c1cc(ccc1C....
3 3IW1 - ASD C19 H26 O2 C[C@]12CCC....
4 2X5W Kd = 1.18 uM K2B C27 H44 O CC(C)CCC[C....
5 2XC3 Kd = 1.68 uM RT8 C24 H28 N4 O2 CC1CCC(CC1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VGJ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 VGJ 1 1
2 4XW 0.416667 0.724138
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WM4; Ligand: VGJ; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 2wm4.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OIV XX9 0.01441 0.41347 2.65487
2 3B9Z CO2 0.02754 0.40004 3.09278
3 2MBR EPU 0.04599 0.40074 3.23529
4 5JOX EDG 0.01086 0.41255 3.29457
5 1B4N GUA 0.01767 0.4054 4.03877
6 4JB1 FAD 0.03403 0.40381 6.89655
7 1ZOA 140 0.009919 0.41807 8.73563
8 5K7K 6RJ 0.004581 0.42204 13.1034
9 2FDW D3G 0.0005771 0.4753 13.5632
10 4NKW PLO 0.003707 0.41574 14.7126
11 4XRZ SI6 0.0001159 0.48636 15.4023
12 3MDV CL6 0.001779 0.44941 15.4023
13 1RE9 DSO 0.0005948 0.46225 36.2319
14 3NV6 CAM 0.01175 0.41316 37.7011
15 4J6C STR 0.0004786 0.47929 37.8049
16 3LXI CAM 0.0003329 0.49584 40.1425
17 4L77 CNL 0.0005622 0.41628 41.7085
18 3CV9 VDX 0.005657 0.42216 41.7476
19 5XJN 88L 0.0009643 0.45341 45.5172
20 4OQR 2UO 0.001629 0.44276 45.7471
21 3WVS RRM 0.001716 0.4344 46.8828
22 5L92 MLA 0.0002404 0.47634 47.561
23 5L92 C0R 0.0003747 0.47634 47.561
24 5GWE GWM 0.01075 0.41278 48.8889
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