Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

3QU8

Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with the inhibitor 4-(4-Nitrobenzyl)pyridine.

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004497	molecular_function	monooxygenase activity
A	0005506	molecular_function	iron ion binding
A	0005737	cellular_component	cytoplasm
A	0005783	cellular_component	endoplasmic reticulum
A	0005789	cellular_component	endoplasmic reticulum membrane
A	0006629	biological_process	lipid metabolic process
A	0006805	biological_process	xenobiotic metabolic process
A	0008202	biological_process	steroid metabolic process
A	0008390	molecular_function	testosterone 16-alpha-hydroxylase activity
A	0008392	molecular_function	arachidonic acid epoxygenase activity
A	0016020	cellular_component	membrane
A	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
A	0016712	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
A	0019373	biological_process	epoxygenase P450 pathway
A	0020037	molecular_function	heme binding
A	0042178	biological_process	xenobiotic catabolic process
A	0042180	biological_process	cellular ketone metabolic process
A	0043231	cellular_component	intracellular membrane-bounded organelle
A	0046872	molecular_function	metal ion binding
A	0062184	molecular_function	testosterone 16-beta-hydroxylase activity
A	0062187	molecular_function	anandamide 8,9 epoxidase activity
A	0062188	molecular_function	anandamide 11,12 epoxidase activity
A	0062189	molecular_function	anandamide 14,15 epoxidase activity
A	0101021	molecular_function	estrogen 2-hydroxylase activity
B	0004497	molecular_function	monooxygenase activity
B	0005506	molecular_function	iron ion binding
B	0005737	cellular_component	cytoplasm
B	0005783	cellular_component	endoplasmic reticulum
B	0005789	cellular_component	endoplasmic reticulum membrane
B	0006629	biological_process	lipid metabolic process
B	0006805	biological_process	xenobiotic metabolic process
B	0008202	biological_process	steroid metabolic process
B	0008390	molecular_function	testosterone 16-alpha-hydroxylase activity
B	0008392	molecular_function	arachidonic acid epoxygenase activity
B	0016020	cellular_component	membrane
B	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
B	0016712	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
B	0019373	biological_process	epoxygenase P450 pathway
B	0020037	molecular_function	heme binding
B	0042178	biological_process	xenobiotic catabolic process
B	0042180	biological_process	cellular ketone metabolic process
B	0043231	cellular_component	intracellular membrane-bounded organelle
B	0046872	molecular_function	metal ion binding
B	0062184	molecular_function	testosterone 16-beta-hydroxylase activity
B	0062187	molecular_function	anandamide 8,9 epoxidase activity
B	0062188	molecular_function	anandamide 11,12 epoxidase activity
B	0062189	molecular_function	anandamide 14,15 epoxidase activity
B	0101021	molecular_function	estrogen 2-hydroxylase activity
C	0004497	molecular_function	monooxygenase activity
C	0005506	molecular_function	iron ion binding
C	0005737	cellular_component	cytoplasm
C	0005783	cellular_component	endoplasmic reticulum
C	0005789	cellular_component	endoplasmic reticulum membrane
C	0006629	biological_process	lipid metabolic process
C	0006805	biological_process	xenobiotic metabolic process
C	0008202	biological_process	steroid metabolic process
C	0008390	molecular_function	testosterone 16-alpha-hydroxylase activity
C	0008392	molecular_function	arachidonic acid epoxygenase activity
C	0016020	cellular_component	membrane
C	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
C	0016712	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
C	0019373	biological_process	epoxygenase P450 pathway
C	0020037	molecular_function	heme binding
C	0042178	biological_process	xenobiotic catabolic process
C	0042180	biological_process	cellular ketone metabolic process
C	0043231	cellular_component	intracellular membrane-bounded organelle
C	0046872	molecular_function	metal ion binding
C	0062184	molecular_function	testosterone 16-beta-hydroxylase activity
C	0062187	molecular_function	anandamide 8,9 epoxidase activity
C	0062188	molecular_function	anandamide 11,12 epoxidase activity
C	0062189	molecular_function	anandamide 14,15 epoxidase activity
C	0101021	molecular_function	estrogen 2-hydroxylase activity
D	0004497	molecular_function	monooxygenase activity
D	0005506	molecular_function	iron ion binding
D	0005737	cellular_component	cytoplasm
D	0005783	cellular_component	endoplasmic reticulum
D	0005789	cellular_component	endoplasmic reticulum membrane
D	0006629	biological_process	lipid metabolic process
D	0006805	biological_process	xenobiotic metabolic process
D	0008202	biological_process	steroid metabolic process
D	0008390	molecular_function	testosterone 16-alpha-hydroxylase activity
D	0008392	molecular_function	arachidonic acid epoxygenase activity
D	0016020	cellular_component	membrane
D	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
D	0016712	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
D	0019373	biological_process	epoxygenase P450 pathway
D	0020037	molecular_function	heme binding
D	0042178	biological_process	xenobiotic catabolic process
D	0042180	biological_process	cellular ketone metabolic process
D	0043231	cellular_component	intracellular membrane-bounded organelle
D	0046872	molecular_function	metal ion binding
D	0062184	molecular_function	testosterone 16-beta-hydroxylase activity
D	0062187	molecular_function	anandamide 8,9 epoxidase activity
D	0062188	molecular_function	anandamide 11,12 epoxidase activity
D	0062189	molecular_function	anandamide 14,15 epoxidase activity
D	0101021	molecular_function	estrogen 2-hydroxylase activity
E	0004497	molecular_function	monooxygenase activity
E	0005506	molecular_function	iron ion binding
E	0005737	cellular_component	cytoplasm
E	0005783	cellular_component	endoplasmic reticulum
E	0005789	cellular_component	endoplasmic reticulum membrane
E	0006629	biological_process	lipid metabolic process
E	0006805	biological_process	xenobiotic metabolic process
E	0008202	biological_process	steroid metabolic process
E	0008390	molecular_function	testosterone 16-alpha-hydroxylase activity
E	0008392	molecular_function	arachidonic acid epoxygenase activity
E	0016020	cellular_component	membrane
E	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
E	0016712	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
E	0019373	biological_process	epoxygenase P450 pathway
E	0020037	molecular_function	heme binding
E	0042178	biological_process	xenobiotic catabolic process
E	0042180	biological_process	cellular ketone metabolic process
E	0043231	cellular_component	intracellular membrane-bounded organelle
E	0046872	molecular_function	metal ion binding
E	0062184	molecular_function	testosterone 16-beta-hydroxylase activity
E	0062187	molecular_function	anandamide 8,9 epoxidase activity
E	0062188	molecular_function	anandamide 11,12 epoxidase activity
E	0062189	molecular_function	anandamide 14,15 epoxidase activity
E	0101021	molecular_function	estrogen 2-hydroxylase activity
F	0004497	molecular_function	monooxygenase activity
F	0005506	molecular_function	iron ion binding
F	0005737	cellular_component	cytoplasm
F	0005783	cellular_component	endoplasmic reticulum
F	0005789	cellular_component	endoplasmic reticulum membrane
F	0006629	biological_process	lipid metabolic process
F	0006805	biological_process	xenobiotic metabolic process
F	0008202	biological_process	steroid metabolic process
F	0008390	molecular_function	testosterone 16-alpha-hydroxylase activity
F	0008392	molecular_function	arachidonic acid epoxygenase activity
F	0016020	cellular_component	membrane
F	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
F	0016712	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
F	0019373	biological_process	epoxygenase P450 pathway
F	0020037	molecular_function	heme binding
F	0042178	biological_process	xenobiotic catabolic process
F	0042180	biological_process	cellular ketone metabolic process
F	0043231	cellular_component	intracellular membrane-bounded organelle
F	0046872	molecular_function	metal ion binding
F	0062184	molecular_function	testosterone 16-beta-hydroxylase activity
F	0062187	molecular_function	anandamide 8,9 epoxidase activity
F	0062188	molecular_function	anandamide 11,12 epoxidase activity
F	0062189	molecular_function	anandamide 14,15 epoxidase activity
F	0101021	molecular_function	estrogen 2-hydroxylase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	21
Details	BINDING SITE FOR RESIDUE HEM A 500

Chain	Residue
A	ARG98
A	THR303
A	GLN357
A	LEU363
A	VAL367
A	HIS369
A	PRO428
A	PHE429
A	SER430
A	ARG434
A	CYS436
A	VAL113
A	LEU437
A	3QU501
A	ILE114
A	TRP121
A	ARG125
A	LEU295
A	ALA298
A	GLY299
A	THR302

site_id	AC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE 3QU A 501

Chain	Residue
A	ALA298
A	THR302
A	HEM500

site_id	AC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE CM5 A 601

Chain	Residue
A	PHE223
A	HIS226
A	PHE227
A	PRO228
A	ARG232
C	LEU39
D	PRO38

site_id	AC4
Number of Residues	19
Details	BINDING SITE FOR RESIDUE HEM B 500

Chain	Residue
B	ARG98
B	TRP121
B	ARG125
B	MET132
B	ILE179
B	ALA298
B	GLY299
B	THR302
B	THR306
B	GLN357
B	HIS369
B	LEU392
B	PRO428
B	PHE429
B	SER430
B	ARG434
B	CYS436
B	LEU437
B	3QU501

site_id	AC5
Number of Residues	8
Details	BINDING SITE FOR RESIDUE 3QU B 501

Chain	Residue
B	VAL104
B	PHE108
B	PHE206
B	PHE297
B	ALA298
B	THR302
B	LEU363
B	HEM500

site_id	AC6
Number of Residues	9
Details	BINDING SITE FOR RESIDUE CM5 B 602

Chain	Residue
A	ARG35
A	PRO38
B	PHE223
B	HIS226
B	PHE227
B	PRO228
B	ARG232
B	CM5608
C	CM5603

site_id	AC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE CM5 B 608

Chain	Residue
B	LEU39
B	PHE220
B	GLY222
B	PHE223
B	LYS225
B	HOH517
B	CM5602
D	CM5607

site_id	AC8
Number of Residues	17
Details	BINDING SITE FOR RESIDUE HEM C 500

Chain	Residue
C	ARG98
C	TRP121
C	ARG125
C	ILE179
C	GLY299
C	THR302
C	THR303
C	THR306
C	HIS369
C	LEU392
C	PRO428
C	PHE429
C	SER430
C	ARG434
C	CYS436
C	LEU437
C	3QU501

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE 3QU C 501

Chain	Residue
C	PHE206
C	ALA298
C	THR302
C	LEU363
C	HEM500

site_id	BC1
Number of Residues	8
Details	BINDING SITE FOR RESIDUE CM5 C 603

Chain	Residue
C	HIS226
C	PHE227
C	PRO228
C	ARG232
E	ARG35
E	PRO38
A	LEU37
B	CM5602

site_id	BC2
Number of Residues	23
Details	BINDING SITE FOR RESIDUE HEM D 500

Chain	Residue
D	ARG98
D	VAL113
D	ILE114
D	TRP121
D	ARG125
D	ILE179
D	LEU295
D	ALA298
D	GLY299
D	THR302
D	THR306
D	GLN357
D	LEU363
D	HIS369
D	LEU392
D	PRO428
D	PHE429
D	SER430
D	ARG434
D	CYS436
D	LEU437
D	GLY438
D	3QU501

site_id	BC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE 3QU D 501

Chain	Residue
D	PHE297
D	ALA298
D	THR302
D	LEU363
D	HEM500

site_id	BC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CM5 D 604

Chain	Residue
D	PHE223
D	HIS226
D	PHE227
D	PRO228
D	ARG232
E	CM5605

site_id	BC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CM5 D 607

Chain	Residue
B	CM5608
D	LEU40
D	PHE220
D	GLY222
D	HIS226

site_id	BC6
Number of Residues	21
Details	BINDING SITE FOR RESIDUE HEM E 500

Chain	Residue
E	ARG98
E	VAL113
E	ILE114
E	TRP121
E	ARG125
E	ALA298
E	GLY299
E	THR302
E	THR303
E	GLN357
E	LEU363
E	VAL367
E	HIS369
E	LEU392
E	PRO428
E	PHE429
E	SER430
E	ARG434
E	CYS436
E	LEU437
E	3QU501

site_id	BC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE 3QU E 501

Chain	Residue
E	PHE297
E	ALA298
E	THR302
E	HEM500

site_id	BC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CM5 E 605

Chain	Residue
B	LEU37
D	CM5604
E	HIS226
E	PHE227
E	ARG232
F	ARG35

site_id	BC9
Number of Residues	19
Details	BINDING SITE FOR RESIDUE HEM F 500

Chain	Residue
F	ARG98
F	VAL113
F	TRP121
F	ARG125
F	LEU295
F	ALA298
F	GLY299
F	THR302
F	THR306
F	LEU363
F	HIS369
F	LEU392
F	PRO428
F	PHE429
F	SER430
F	ARG434
F	CYS436
F	LEU437
F	ALA442

site_id	CC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CM5 F 606

Chain	Residue
D	PRO38
D	LEU39
F	HIS226
F	PHE227
F	PRO228
F	ARG232

Functional Information from PROSITE/UniProt

site_id	PS00086
Number of Residues	10
Details	CYTOCHROME_P450 Cytochrome P450 cysteine heme-iron ligand signature. FSlGKRICLG

Chain	Residue	Details
A	PHE429-GLY438

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	6
Details	BINDING: axial binding residue

Chain	Residue	Details
A	GLN455
B	GLN455
C	GLN455
D	GLN455
E	GLN455
F	GLN455

site_id	SWS_FT_FI2
Number of Residues	6
Details	MOD_RES: Phosphoserine; by PKA => ECO:0000250

Chain	Residue	Details
A	GLN147
B	GLN147
C	GLN147
D	GLN147
E	GLN147
F	GLN147

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)