Receptor
PDB id Resolution Class Description Source Keywords
2HI4 1.95 Å EC: 1.14.14.1 CRYSTAL STRUCTURE OF HUMAN MICROSOMAL P450 1A2 IN COMPLEX WITH ALPHA-NAPHTHOFLAVONE HOMO SAPIENS CYP1A2 P450 1A2 P450 MONOOXYGENASE DRUG METABOLIZING ENZYME ALPHA-NAPHTHOFLAVONE BENZO(H)FLAVONE 78- BENZOFLAVONE OXIDOREDUCTASE HEME
Ref.: ADAPTATIONS FOR THE OXIDATION OF POLYCYCLIC AROMATIC HYDROCARBONS EXHIBITED BY THE STRUCTURE OF HUMAN P450 1A2. J.BIOL.CHEM. V. 282 14348 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BHF A:800;
Valid;
none;
Ki = 25 nM
272.297 C19 H12 O2 c1ccc...
HEM A:900;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2HI4 1.95 Å EC: 1.14.14.1 CRYSTAL STRUCTURE OF HUMAN MICROSOMAL P450 1A2 IN COMPLEX WITH ALPHA-NAPHTHOFLAVONE HOMO SAPIENS CYP1A2 P450 1A2 P450 MONOOXYGENASE DRUG METABOLIZING ENZYME ALPHA-NAPHTHOFLAVONE BENZO(H)FLAVONE 78- BENZOFLAVONE OXIDOREDUCTASE HEME
Ref.: ADAPTATIONS FOR THE OXIDATION OF POLYCYCLIC AROMATIC HYDROCARBONS EXHIBITED BY THE STRUCTURE OF HUMAN P450 1A2. J.BIOL.CHEM. V. 282 14348 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2HI4 Ki = 25 nM BHF C19 H12 O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2HI4 Ki = 25 nM BHF C19 H12 O2 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2HI4 Ki = 25 nM BHF C19 H12 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BHF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BHF 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HI4; Ligand: BHF; Similar sites found: 44
This union binding pocket(no: 1) in the query (biounit: 2hi4.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5U8U FAD 0.02228 0.42225 1.0395
2 2RAB NAD 0.04258 0.40847 1.51188
3 4DSG UDP 0.04033 0.40738 1.8595
4 4DSG FAD 0.04141 0.40738 1.8595
5 4B6C B5U 0.002166 0.41921 2.04082
6 4GCZ FMN 0.007765 0.40162 2.33766
7 4HEE 14R 0.00361 0.40215 2.48227
8 1FM9 570 0.005656 0.4235 2.57353
9 3H0A D30 0.01271 0.40329 2.63158
10 3DBK RDF 0.006893 0.40389 2.65781
11 3B1M KRC 0.004769 0.41467 2.82686
12 4JD3 COA 0.01571 0.4145 2.83286
13 4JD3 PLM 0.01709 0.4145 2.83286
14 5BR4 NAD 0.0197 0.40184 3.32481
15 2QJY SMA 0.01373 0.40035 3.34572
16 5EW0 3C7 0.01696 0.40733 3.4188
17 5U83 ZN8 0.01101 0.41687 3.77358
18 4M52 FAD 0.03055 0.40138 4.29185
19 2A8X FAD 0.02696 0.40487 4.31034
20 4B52 RDF 0.004015 0.40898 5.26316
21 4NG2 OHN 0.00591 0.41549 5.97826
22 3IX8 TX3 0.003918 0.42513 6.35838
23 4UCC ZKW 0.02133 0.40115 8.15451
24 5N18 8HZ 0.006889 0.43178 8.25688
25 1Z8O DEB 0.001094 0.45189 8.91089
26 3FEI CTM 0.01139 0.40105 8.98876
27 2YOO K2B 0.007823 0.40147 9.58231
28 2XFH CL6 0.0127 0.40465 10.219
29 3C3N FMN 0.01539 0.40906 10.8974
30 4OQR 2UO 0.00644 0.41482 11.1597
31 4LNU GTP 0.01238 0.4038 15.3846
32 3CXH SMA 0.0138 0.40164 15.3846
33 3RUG DB6 0.02539 0.40778 16.1616
34 5IBE 69M 0.002155 0.45047 17.6768
35 4JGX PLM 0.002433 0.41278 17.8295
36 3A51 VDY 0.001837 0.42338 21.1679
37 4J6C STR 0.0005005 0.42374 22.1951
38 5L92 C0R 0.004981 0.4247 22.9268
39 5L92 MLA 0.004043 0.42131 22.9268
40 4B7S QLE 0.001161 0.44383 23.8532
41 3MDV CL6 0.0009953 0.46114 40.5702
42 4XRZ SI6 0.0001329 0.45611 48.2255
43 4NKW PLO 0.000007399 0.53418 48.583
44 4RQL SNE 0.001281 0.46593 49.3697
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