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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 1443 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 1205 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 (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3A50 - VD3 C27 H44 O CC(C)CCC[C....
2 3A51 - VDY C27 H44 O2 C[C@H](CCC....
3 5FOI Kd = 1 nM MY8 C29 H49 N O6 CC[C@@H]1[....
4 5GWE Kd = 62 uM GWM C7 H9 O4 P Cc1ccc(cc1....
5 4J6C - STR C21 H30 O2 CC(=O)[C@H....
6 4JBT - ASD C19 H26 O2 C[C@]12CCC....
7 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
8 4J6D - TES C19 H28 O2 C[C@]12CC[....
9 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
10 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
11 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
12 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
13 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
14 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
15 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
16 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
17 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
18 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
19 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
20 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
21 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
22 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
23 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
24 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
25 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
26 2XBK Kd = 4 uM XBK C33 H47 N O12 C[C@@H]1CC....
27 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
28 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
29 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
30 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
31 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
32 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
33 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
34 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
35 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
36 6GK6 Kd = 2.1 uM MYR C14 H28 O2 CCCCCCCCCC....
37 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
38 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
39 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
40 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
41 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
42 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
43 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
44 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
45 2Y46 - MIV C37 H61 N O11 CC[C@@H]1[....
46 3WVS - RRM C32 H48 O7 CCCC[C@H]1....
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 with APoc: 66
This union binding pocket(no: 1) in the query (biounit: 5xjn.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4HA6 FAD 1.53846
3 1GPM AMP 1.53846
4 3Q9T FAY 1.75824
5 4WHZ 3NL 1.81818
6 6ARJ SAH 2.00573
7 6ARJ BW4 2.00573
8 6DXS HJ7 2.33918
9 4YNU LGC 2.41758
10 4YNU FAD 2.41758
11 1XMY ROL 2.51256
12 1NF8 BOG 2.89855
13 6F97 FAD 3.2967
14 3G9E RO7 3.69004
15 3GZ9 D32 3.71747
16 1GPE FAD 3.73626
17 3HDY FDA 3.77834
18 3HDY GDU 3.77834
19 3HDY FAD 3.77834
20 5K53 STE 3.81679
21 3GDN FAD 3.95604
22 3GDN HBX 3.95604
23 2DHC DCE 4.19355
24 2UW1 GVM 4.43787
25 1L5Y BEF 4.51613
26 4H8N NDP 4.83871
27 1Y4Z PCI 5.27473
28 4WGF HX2 5.36585
29 5Y02 HBX 5.60748
30 1JN2 SFP 5.90717
31 5AZC PGT 6.33333
32 5L9O GOP 7.46269
33 2QE4 JJ3 8.87097
34 1KJ1 MAN 10.0917
35 5ECP JAA 10.3139
36 3QVP FAD 11.8681
37 1M2Z BOG 12.0623
38 3RUG DB6 12.1212
39 4RQL SNE 13.4066
40 1XVB BHL 13.5294
41 2GAG FOA 14.2857
42 6CR2 LFV 14.5055
43 4NKW PLO 16.7033
44 2VE3 REA 17.1171
45 3TIK JKF 17.6211
46 3MDV CL6 18.022
47 2FDW D3G 18.2418
48 2Y69 CHD 20.9302
49 5W97 CHD 21.1765
50 5ZCO CHD 21.1765
51 5Z84 CHD 21.1765
52 1ZOA 140 32.3077
53 1RE9 DSO 39.8551
54 4JX1 CAM 40
55 4JX1 CAH 40
56 2X5W K2B 40.9091
57 2Z3U CRR 43.5294
58 5IBE 69M 43.9394
59 2XFH CL6 44.5255
60 4DNJ ANN 45.3883
61 3R9C ECL 45.4545
62 2WM4 VGJ 45.5172
63 4L77 CNL 45.7286
64 1Q5D EPB 46.0621
65 3ABA FLI 46.6501
66 2WH8 II2 46.7312
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