Receptor
PDB id Resolution Class Description Source Keywords
2YOO 1.69 Å EC: 1.-.-.- CHOLEST-4-EN-3-ONE BOUND STRUCTURE OF CYP142 FROM MYCOBACTERIUM SMEGMATIS MYCOBACTERIUM SMEGMATIS OXIDOREDUCTASE CHOLESTEROL METABOLISM
Ref.: A HIGHLY CONSERVED MYCOBACTERIAL CHOLESTEROL CATABO PATHWAY. ENVIRON.MICROBIOL. V. 15 2342 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K2B B:1404;
D:1404;
A:1404;
C:1404;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 0.52 uM
384.638 C27 H44 O CC(C)...
HEM D:1402;
B:1402;
A:1402;
C:1402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MG B:1405;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YOO 1.69 Å EC: 1.-.-.- CHOLEST-4-EN-3-ONE BOUND STRUCTURE OF CYP142 FROM MYCOBACTERIUM SMEGMATIS MYCOBACTERIUM SMEGMATIS OXIDOREDUCTASE CHOLESTEROL METABOLISM
Ref.: A HIGHLY CONSERVED MYCOBACTERIAL CHOLESTEROL CATABO PATHWAY. ENVIRON.MICROBIOL. V. 15 2342 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4TRI - C3S C27 H46 O4 S CC(C)CCC[C....
2 2YOO Kd = 0.52 uM K2B C27 H44 O CC(C)CCC[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4TRI - C3S C27 H46 O4 S CC(C)CCC[C....
2 2YOO Kd = 0.52 uM K2B C27 H44 O CC(C)CCC[C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 4TRI - C3S C27 H46 O4 S CC(C)CCC[C....
2 2YOO Kd = 0.52 uM K2B C27 H44 O CC(C)CCC[C....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YOO; Ligand: K2B; Similar sites found: 45
This union binding pocket(no: 1) in the query (biounit: 2yoo.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZCQ B65 0.01199 0.41784 2.04778
2 3V66 D3A 0.02318 0.40158 2.05882
3 2XMY CDK 0.04356 0.40298 2.68456
4 1ZB6 GST 0.006319 0.41646 2.9316
5 1J78 VDY 0.01847 0.40297 3.4398
6 5APJ 76E 0.01208 0.40375 3.7594
7 4WPF 3SN 0.005213 0.41112 3.78788
8 5NTW 98N 0.004784 0.42325 3.89105
9 1OI6 TMP 0.01777 0.40535 3.90244
10 5HSS 64Z 0.01867 0.40275 4.04313
11 3D91 REM 0.04773 0.40039 4.10557
12 4K26 SFF 0.01174 0.41547 4.34783
13 4ZOM 4Q3 0.01909 0.42549 4.44444
14 1LQY BB2 0.008392 0.40013 4.8913
15 3WYJ H78 0.02988 0.41174 5.13834
16 2J8C SPO 0.03963 0.4062 5.21173
17 2J8C U10 0.03963 0.4062 5.21173
18 3B9Z CO2 0.03659 0.40976 5.92783
19 3G08 FEE 0.02254 0.41189 6.06061
20 3RUG DB6 0.02494 0.40359 6.06061
21 3VRV YSD 0.0213 0.40932 6.64207
22 4RHP PEF 0.00383 0.40288 6.80851
23 3S43 478 0.01304 0.40224 8.08081
24 2A1L PCW 0.02633 0.40162 8.88889
25 4Q9M FPP 0.01123 0.40889 9.34959
26 1EB9 HBA 0.001456 0.41124 9.92366
27 3WHB DCC 0.006081 0.42345 10.3093
28 3W68 VIV 0.002277 0.42686 14.2857
29 5K7K 6RJ 0.003026 0.42643 14.9877
30 2FDW D3G 0.003877 0.42007 21.1302
31 3MDV CL6 0.01477 0.40344 21.6216
32 4XRZ SI6 0.004694 0.41136 21.8673
33 4NKW PLO 0.0002668 0.46111 24.3243
34 1R5L VIV 0.002591 0.42781 25.9542
35 2Y69 CHD 0.01704 0.41425 27.1429
36 5FOI MY8 0.002764 0.42317 38.8206
37 3CV9 VDX 0.0008034 0.45679 40.0491
38 3ABA FLI 0.002429 0.43792 41.2776
39 3LXI CAM 0.000009681 0.57748 41.769
40 4L77 CNL 0.000068 0.44612 43.7186
41 2X5W K2B 0.00001279 0.53176 44.0909
42 1RE9 DSO 0.0005546 0.45914 44.4717
43 2WH8 II2 0.0006783 0.4171 44.9631
44 5L92 C0R 0.0005919 0.46276 47.6658
45 5L92 MLA 0.001888 0.43219 47.6658
Pocket No.: 2; Query (leader) PDB : 2YOO; Ligand: K2B; Similar sites found: 11
This union binding pocket(no: 2) in the query (biounit: 2yoo.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LD8 6U5 0.02231 0.41065 1.4742
2 2BLE 5GP 0.01311 0.40083 2.7248
3 5L2Z 70C 0.01473 0.40573 2.75591
4 5HSS 650 0.009341 0.41771 4.04313
5 1K7L 544 0.002979 0.42672 5.20833
6 5ML3 DL3 0.01947 0.40223 6.04027
7 1Y0G 8PP 0.02387 0.40278 6.28272
8 4MNS 2AX 0.01758 0.41333 8.1761
9 1FM9 570 0.008711 0.41146 8.40336
10 3E8T UQ8 0.0226 0.41255 9.09091
11 3HUJ AGH 0.01469 0.41787 9.56938
Pocket No.: 3; Query (leader) PDB : 2YOO; Ligand: K2B; Similar sites found: 11
This union binding pocket(no: 3) in the query (biounit: 2yoo.bio4) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KRO IPE 0.01055 0.40229 2.71186
2 3KRO DST 0.01055 0.40229 2.71186
3 1YP0 PEF 0.008808 0.40113 2.92887
4 4KWD JF2 0.009097 0.40367 3.18471
5 1XM4 PIL 0.01442 0.40026 3.51759
6 5E7V M7E 0.008317 0.41107 4
7 1RQJ RIS 0.01094 0.40012 4.34783
8 2P4Y C03 0.02719 0.40575 6.13718
9 4WVO 3UZ 0.01045 0.40389 8.28729
10 1PBK RAP 0.01336 0.40182 11.2069
11 3FAL LO2 0.005432 0.42076 12.8099
Pocket No.: 4; Query (leader) PDB : 2YOO; Ligand: K2B; Similar sites found: 9
This union binding pocket(no: 4) in the query (biounit: 2yoo.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FEC FAD 0.03151 0.40113 1.4742
2 4YV5 SVR 0.04852 0.41965 6.55738
3 1JQ9 PHE LEU SER TYR LYS 0.01416 0.40427 6.61157
4 3MWS 017 0.0162 0.40043 7.07071
5 2X32 OTP 0.02967 0.40161 8.93855
6 1T27 PCW 0.02189 0.40457 9.22509
7 2HI4 BHF 0.007823 0.40147 9.58231
8 4OIV XX9 0.01696 0.40701 13.2743
9 5AAV GW5 0.03294 0.40455 18.254
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