Receptor
PDB id Resolution Class Description Source Keywords
5XJN 1.7 Å NON-ENZYME: OTHER CYTOCHROME P450 CREJ IN COMPLEX WITH (4-ETHYLPHENYL) DIHYDRO PHOSPHATE CORYNEBACTERIUM GLUTAMICUM (STRAIN ATCDSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025) CYTOCHROME P450 COMPLEX ELECTRON TRANSPORT
Ref.: SELECTIVE OXIDATION OF ALIPHATIC C-H BONDS IN ALKYL BY A CHEMOMIMETIC BIOCATALYTIC SYSTEM PROC. NATL. ACAD. SCI. V. 114 E5129 2017 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:502;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
88L A:501;
Valid;
none;
submit data
202.144 C8 H11 O4 P CCc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XJN 1.7 Å NON-ENZYME: OTHER CYTOCHROME P450 CREJ IN COMPLEX WITH (4-ETHYLPHENYL) DIHYDRO PHOSPHATE CORYNEBACTERIUM GLUTAMICUM (STRAIN ATCDSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025) CYTOCHROME P450 COMPLEX ELECTRON TRANSPORT
Ref.: SELECTIVE OXIDATION OF ALIPHATIC C-H BONDS IN ALKYL BY A CHEMOMIMETIC BIOCATALYTIC SYSTEM PROC. NATL. ACAD. SCI. V. 114 E5129 2017 U.S.A.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5GWE Kd = 62 uM GWM C7 H9 O4 P Cc1ccc(cc1....
2 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5GWE Kd = 62 uM GWM C7 H9 O4 P Cc1ccc(cc1....
2 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
3 5L1T Kd = 115 uM 7PF C15 H18 O5 CC1(C[C@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 88L; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 88L 1 1
2 BPM 0.628571 0.84375
3 GWM 0.527778 0.931035
4 PTR 0.478261 0.642857
5 HPS 0.432432 0.896552
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5XJN; Ligand: 88L; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 5xjn.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4HA6 FAD 0.02234 0.41873 1.53846
2 4YNU FAD 0.02272 0.41919 2.41758
3 4YNU LGC 0.02609 0.41919 2.41758
4 3G9E RO7 0.02919 0.40329 3.69004
5 3HDY GDU 0.02485 0.42839 3.77834
6 3HDY FDA 0.02421 0.42839 3.77834
7 3HDY FAD 0.02871 0.42441 3.77834
8 5K53 STE 0.008068 0.41402 3.81679
9 3GDN FAD 0.02791 0.41288 3.95604
10 3GDN HBX 0.04499 0.40811 3.95604
11 5L9O GOP 0.008207 0.41543 7.46269
12 5ECP JAA 0.03905 0.40358 10.3139
13 3QVP FAD 0.04788 0.40147 11.8681
14 4RQL SNE 0.003498 0.40928 13.4066
15 1XVB BHL 0.01811 0.4189 13.5294
16 3UA1 08Y 0.0441 0.40169 16.4835
17 4NKW PLO 0.005854 0.41874 16.7033
18 5K7K 6RJ 0.02006 0.40287 16.7033
19 3TIK JKF 0.01089 0.40001 17.6211
20 3MDV CL6 0.00289 0.4523 18.022
21 2FDW D3G 0.001071 0.45482 18.2418
22 1ZOA 140 0.02269 0.41195 32.3077
23 4J6C STR 0.0003349 0.47916 36.0976
24 1RE9 DSO 0.003913 0.43743 39.8551
25 2X5W K2B 0.0002884 0.49233 40.9091
26 2Z3U CRR 0.008 0.42783 43.5294
27 5IBE 69M 0.01823 0.41678 43.9394
28 2XFH CL6 0.00919 0.42222 44.5255
29 5FOI MY8 0.0002554 0.41125 44.8529
30 4DNJ ANN 0.0002381 0.41669 45.3883
31 2WM4 VGJ 0.0009643 0.45341 45.5172
32 4L77 CNL 0.002517 0.4115 45.7286
33 1Q5D EPB 0.0067 0.41785 46.0621
34 1Z8O DEB 0.01403 0.41185 46.5347
35 3ABA FLI 0.0001106 0.52107 46.6501
36 2WH8 II2 0.0003598 0.45485 46.7312
37 3A51 VDY 0.0007844 0.45526 47.2019
38 3WVS RRM 0.009466 0.41247 48.1297
39 4B7S QLE 0.0007812 0.46599 48.3945
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