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Receptor
PDB id Resolution Class Description Source Keywords
2WM4 2.11 Å EC: 1.14.-.- X-RAY STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS CYTOCHROME P45 IN COMPLEX WITH PHYTANIC ACID MYCOBACTERIUM TUBERCULOSIS METAL-BINDING OXIDOREDUCTASE OMEGA-HYDROXYLATION P450 IRFATTY ACID MONOOXYGENASE
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF CYP1 METHYL-BRANCHED LIPID OMEGA-HYDROXYLASE FROM MYCOBA TUBERCULOSIS. PROC. NATL. ACAD. SCI. V. 106 20687 2009 U.S.A.
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 P45 IN COMPLEX WITH PHYTANIC ACID MYCOBACTERIUM TUBERCULOSIS METAL-BINDING OXIDOREDUCTASE OMEGA-HYDROXYLATION P450 IRFATTY ACID MONOOXYGENASE
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF CYP1 METHYL-BRANCHED LIPID OMEGA-HYDROXYLASE FROM MYCOBA TUBERCULOSIS. PROC. NATL. ACAD. SCI. V. 106 20687 2009 U.S.A.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 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 13 families.
1 2WM4 - VGJ C20 H40 O2 CC(C)CCC[C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 6BLD Kd = 3.6 uM DXJ C13 H20 O CC(=CCC/C(....
2 2WM4 - VGJ C20 H40 O2 CC(C)CCC[C....
3 3IW2 Kd = 11.7 uM EKO C18 H15 Cl3 N2 O c1cc(ccc1C....
4 3IW1 - ASD C19 H26 O2 C[C@]12CCC....
5 2X5W Kd = 1.18 uM K2B C27 H44 O CC(C)CCC[C....
6 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 with APoc: 51
This union binding pocket(no: 1) in the query (biounit: 2wm4.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2JLD AG1 2.14286
2 4OIV XX9 2.65487
3 4EKQ NPO 2.6738
4 3B9Z CO2 3.09278
5 2MBR EPU 3.23529
6 5JOX EDG 3.29457
7 1MID LAP 3.2967
8 3NJQ NJQ 3.62694
9 1B4N GUA 4.03877
10 4ZUL UN1 4.13793
11 4KVL PLM 4.36782
12 5LX9 OLB 4.92958
13 4UP4 GAL NAG 5.23691
14 1Y4Z PCI 5.28736
15 3VCA PRO 5.33981
16 2F2G HMH 5.42986
17 5HCN DAO 6.13027
18 5TDF ADE 6.17284
19 4JB1 FAD 6.89655
20 3CBC DBS 8.08081
21 1ZOA 140 8.73563
22 5Z84 CHD 12.5
23 5K7K 6RJ 13.1034
24 2FDW D3G 13.5632
25 2NNJ 225 14.023
26 4NKW PLO 14.7126
27 4XRZ SI6 15.4023
28 3MDV CL6 15.4023
29 4RQL SNE 16.3218
30 4EXO PYR 16.4384
31 3T3Z 9PL 16.5517
32 4RJD TFP 16.6667
33 2Z3U CRR 32.9412
34 1RE9 DSO 36.2319
35 3NV6 CAM 37.7011
36 4J6C STR 37.8049
37 3LXI CAM 40.1425
38 4JX1 CAH 40.241
39 4JX1 CAM 40.241
40 4L77 CNL 41.7085
41 3CV9 VDX 41.7476
42 3ABA FLI 43.9206
43 2XFH CL6 44.0389
44 5XJN 88L 45.5172
45 4OQR 2UO 45.7471
46 4B7S QLE 46.6667
47 3WVS RRM 46.8828
48 5L92 MLA 47.561
49 5L92 C0R 47.561
50 1Z8O DEB 48.0198
51 5GWE GWM 48.8889
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