P08684

Cytochrome P450 3A4

Function

Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4- hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2- exo-monooxygenase. The enzyme also hydroxylates etoposide.

Database Links

Database	Links
UniProt	P08684
PDB	1TQN, 1W0E, 1W0F, 1W0G, 2J0D, 2V0M, 3NXU, 3TJS, 3UA1, 4I3Q, 4I4G, 4I4H, 4K9T, 4K9U, 4K9V, 4K9W, 4K9X
BioGrid	107948
BindingDB	P08684
DrugBank	DB00518, DB00240, DB00802, DB00346, DB01258, DB00918, DB00969, DB00404, DB00381, DB00701, DB00673, DB01238, DB00637, DB01072, DB01076, DB00542, DB01244, DB00443, DB00307, DB00188, DB00559, DB01200, DB01222, DB00297, DB00921, DB00490, DB01008, DB00564, DB00185, DB01114, DB01410, DB01166, DB01012, DB00604, DB01211, DB01190, DB00636, DB01068, DB00758, DB00907, DB00872, DB00286, DB04839, DB00496, DB01264, DB01254, DB00705, DB00304, DB01234, DB00829, DB00320, DB00343, DB01075, DB00280, DB00204, DB00757, DB01184, DB00843, DB00997, DB01395, DB01126, DB00625, DB00216, DB00584, DB00445, DB00700, DB00696, DB00530, DB00199, DB01175, DB00736, DB01215, DB00402, DB00977, DB00593, DB00294, DB00773, DB01628, DB00990, DB01023, DB00813, DB00950, DB01216, DB00196, DB00663, DB00180, DB00591, DB01047, DB00324, DB00846, DB00588, DB01319, DB00947, DB00674, DB00317, DB01241, DB00889, DB00365, DB01218, DB00956, DB00769, DB00741, DB00327, DB00619, DB00224, DB00332, DB00762, DB00883, DB01020, DB00270, DB01167, DB01026, DB01259, DB00528, DB01006, DB01002, DB01227, DB00451, DB01206, DB00836, DB01601, DB00455, DB00678, DB00227, DB04835, DB00470, DB00643, DB00603, DB00333, DB00959, DB01011, DB01388, DB00683, DB00834, DB00370, DB00745, DB00764, DB00471, DB00731, DB01149, DB00220, DB00238, DB00622, DB01115, DB00393, DB00401, DB01054, DB00717, DB00506, DB00646, DB00904, DB01062, DB01229, DB01267, DB00377, DB00213, DB00910, DB00830, DB00337, DB01100, DB01132, DB01263, DB01411, DB00860, DB00635, DB00433, DB01224, DB00881, DB00468, DB01129, DB00243, DB00234, DB01256, DB00615, DB01045, DB06155, DB00503, DB00533, DB00778, DB00938, DB01232, DB06144, DB01105, DB00641, DB00877, DB01261, DB01591, DB00398, DB01268, DB00864, DB00820, DB00675, DB00976, DB00251, DB00342, DB00624, DB00906, DB00208, DB00911, DB01409, DB00932, DB00539, DB00897, DB01157, DB00197, DB00580, DB00862, DB00570, DB00541, DB00309, DB00361, DB00582, DB00962, DB00744, DB00246, DB00425, DB00909
Guide to PHARMACOLOGY	1337
PharmGKB	PA130
KEGG	hsa:1576
BioCyc	MetaCyc:HS08544-MONOMER
Entrez Gene (GeneID)	1576

Chemical Space of the Positive Compounds

Model Performance Metrics

Metric	Mean Value	Standard Deviation
AUC	0.862	0.0037
Accuracy	0.7899	0.0033
Sensitivity	0.7403	0.0055
Specificity	0.8334	0.0048
BEDROC	0.9519	0.0053
MCC Threshold	0.508	N/A
MCC	0.5804	N/A
F-score Threshold	0.468	N/A
F-score	0.7741	N/A

Downloads

R Model Object

Random Forest model object (.RData)

Download RData

Positive Set

SMILES string + affinity value (.tsv)

Download TSV

TargetNet