Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4XRY

Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex

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	0005739	cellular_component	mitochondrion
A	0005783	cellular_component	endoplasmic reticulum
A	0005789	cellular_component	endoplasmic reticulum membrane
A	0006629	biological_process	lipid metabolic process
A	0006631	biological_process	fatty acid metabolic process
A	0006805	biological_process	xenobiotic metabolic process
A	0008202	biological_process	steroid metabolic process
A	0008203	biological_process	cholesterol metabolic process
A	0008210	biological_process	estrogen metabolic process
A	0009804	biological_process	coumarin metabolic process
A	0009820	biological_process	alkaloid metabolic process
A	0009822	biological_process	alkaloid catabolic process
A	0016020	cellular_component	membrane
A	0016098	biological_process	monoterpenoid metabolic process
A	0016491	molecular_function	oxidoreductase activity
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	0019369	biological_process	arachidonic acid metabolic process
A	0020037	molecular_function	heme binding
A	0033076	biological_process	isoquinoline alkaloid metabolic process
A	0042178	biological_process	xenobiotic catabolic process
A	0042572	biological_process	retinol metabolic process
A	0042759	biological_process	long-chain fatty acid biosynthetic process
A	0043231	cellular_component	intracellular membrane-bounded organelle
A	0046483	biological_process	obsolete heterocycle metabolic process
A	0046872	molecular_function	metal ion binding
A	0051100	biological_process	negative regulation of binding
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	0070989	biological_process	oxidative demethylation
A	0090350	biological_process	negative regulation of cellular organofluorine metabolic process
B	0004497	molecular_function	monooxygenase activity
B	0005506	molecular_function	iron ion binding
B	0005737	cellular_component	cytoplasm
B	0005739	cellular_component	mitochondrion
B	0005783	cellular_component	endoplasmic reticulum
B	0005789	cellular_component	endoplasmic reticulum membrane
B	0006629	biological_process	lipid metabolic process
B	0006631	biological_process	fatty acid metabolic process
B	0006805	biological_process	xenobiotic metabolic process
B	0008202	biological_process	steroid metabolic process
B	0008203	biological_process	cholesterol metabolic process
B	0008210	biological_process	estrogen metabolic process
B	0009804	biological_process	coumarin metabolic process
B	0009820	biological_process	alkaloid metabolic process
B	0009822	biological_process	alkaloid catabolic process
B	0016020	cellular_component	membrane
B	0016098	biological_process	monoterpenoid metabolic process
B	0016491	molecular_function	oxidoreductase activity
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	0019369	biological_process	arachidonic acid metabolic process
B	0020037	molecular_function	heme binding
B	0033076	biological_process	isoquinoline alkaloid metabolic process
B	0042178	biological_process	xenobiotic catabolic process
B	0042572	biological_process	retinol metabolic process
B	0042759	biological_process	long-chain fatty acid biosynthetic process
B	0043231	cellular_component	intracellular membrane-bounded organelle
B	0046483	biological_process	obsolete heterocycle metabolic process
B	0046872	molecular_function	metal ion binding
B	0051100	biological_process	negative regulation of binding
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	0070989	biological_process	oxidative demethylation
B	0090350	biological_process	negative regulation of cellular organofluorine metabolic process
C	0004497	molecular_function	monooxygenase activity
C	0005506	molecular_function	iron ion binding
C	0005737	cellular_component	cytoplasm
C	0005739	cellular_component	mitochondrion
C	0005783	cellular_component	endoplasmic reticulum
C	0005789	cellular_component	endoplasmic reticulum membrane
C	0006629	biological_process	lipid metabolic process
C	0006631	biological_process	fatty acid metabolic process
C	0006805	biological_process	xenobiotic metabolic process
C	0008202	biological_process	steroid metabolic process
C	0008203	biological_process	cholesterol metabolic process
C	0008210	biological_process	estrogen metabolic process
C	0009804	biological_process	coumarin metabolic process
C	0009820	biological_process	alkaloid metabolic process
C	0009822	biological_process	alkaloid catabolic process
C	0016020	cellular_component	membrane
C	0016098	biological_process	monoterpenoid metabolic process
C	0016491	molecular_function	oxidoreductase activity
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	0019369	biological_process	arachidonic acid metabolic process
C	0020037	molecular_function	heme binding
C	0033076	biological_process	isoquinoline alkaloid metabolic process
C	0042178	biological_process	xenobiotic catabolic process
C	0042572	biological_process	retinol metabolic process
C	0042759	biological_process	long-chain fatty acid biosynthetic process
C	0043231	cellular_component	intracellular membrane-bounded organelle
C	0046483	biological_process	obsolete heterocycle metabolic process
C	0046872	molecular_function	metal ion binding
C	0051100	biological_process	negative regulation of binding
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	0070989	biological_process	oxidative demethylation
C	0090350	biological_process	negative regulation of cellular organofluorine metabolic process
D	0004497	molecular_function	monooxygenase activity
D	0005506	molecular_function	iron ion binding
D	0005737	cellular_component	cytoplasm
D	0005739	cellular_component	mitochondrion
D	0005783	cellular_component	endoplasmic reticulum
D	0005789	cellular_component	endoplasmic reticulum membrane
D	0006629	biological_process	lipid metabolic process
D	0006631	biological_process	fatty acid metabolic process
D	0006805	biological_process	xenobiotic metabolic process
D	0008202	biological_process	steroid metabolic process
D	0008203	biological_process	cholesterol metabolic process
D	0008210	biological_process	estrogen metabolic process
D	0009804	biological_process	coumarin metabolic process
D	0009820	biological_process	alkaloid metabolic process
D	0009822	biological_process	alkaloid catabolic process
D	0016020	cellular_component	membrane
D	0016098	biological_process	monoterpenoid metabolic process
D	0016491	molecular_function	oxidoreductase activity
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	0019369	biological_process	arachidonic acid metabolic process
D	0020037	molecular_function	heme binding
D	0033076	biological_process	isoquinoline alkaloid metabolic process
D	0042178	biological_process	xenobiotic catabolic process
D	0042572	biological_process	retinol metabolic process
D	0042759	biological_process	long-chain fatty acid biosynthetic process
D	0043231	cellular_component	intracellular membrane-bounded organelle
D	0046483	biological_process	obsolete heterocycle metabolic process
D	0046872	molecular_function	metal ion binding
D	0051100	biological_process	negative regulation of binding
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	0070989	biological_process	oxidative demethylation
D	0090350	biological_process	negative regulation of cellular organofluorine metabolic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	22
Details	binding site for residue HEM A 601

Chain	Residue
A	ARG101
A	GLN364
A	VAL374
A	HIS376
A	LEU399
A	PRO435
A	PHE436
A	SER437
A	ARG441
A	CYS443
A	LEU444
A	VAL119
A	GLY445
A	LEU448
A	SI5602
A	PHE120
A	TRP128
A	ARG132
A	ALA305
A	GLY306
A	THR309
A	THR313

site_id	AC2
Number of Residues	9
Details	binding site for residue SI5 A 602

Chain	Residue
A	PHE120
A	ALA209
A	GLU216
A	GLN244
A	ASP301
A	SER304
A	ALA305
A	PHE483
A	HEM601

site_id	AC3
Number of Residues	5
Details	binding site for residue ZN A 603

Chain	Residue
A	CYS191
A	HIS258
A	ASP270
A	GLU273
A	GLU287

site_id	AC4
Number of Residues	1
Details	binding site for residue ZN A 604

Chain	Residue
A	CYS191

site_id	AC5
Number of Residues	3
Details	binding site for residue ZN A 605

Chain	Residue
A	HIS463
A	HOH734
A	HOH736

site_id	AC6
Number of Residues	4
Details	binding site for residue ZN A 606

Chain	Residue
A	ASP422
A	HIS426
B	ASP422
B	HIS426

site_id	AC7
Number of Residues	21
Details	binding site for residue HEM B 601

Chain	Residue
B	ARG101
B	PHE120
B	TRP128
B	ARG132
B	GLY306
B	THR309
B	THR313
B	GLN364
B	VAL374
B	HIS376
B	PRO435
B	PHE436
B	SER437
B	ARG441
B	CYS443
B	LEU444
B	GLY445
B	LEU448
B	SI5602
B	HOH714
B	HOH726

site_id	AC8
Number of Residues	13
Details	binding site for residue SI5 B 602

Chain	Residue
B	PHE120
B	ALA209
B	GLY212
B	LEU213
B	GLU216
B	PHE247
B	ASP301
B	SER304
B	ALA305
B	PHE483
B	LEU484
B	HEM601
B	HOH726

site_id	AC9
Number of Residues	5
Details	binding site for residue ZN B 603

Chain	Residue
B	CYS191
B	HIS258
B	ASP270
B	GLU273
C	GLU287

site_id	AD1
Number of Residues	1
Details	binding site for residue ZN B 604

Chain	Residue
B	CYS191

site_id	AD2
Number of Residues	2
Details	binding site for residue ZN B 605

Chain	Residue
B	HIS463
B	HOH730

site_id	AD3
Number of Residues	21
Details	binding site for residue HEM C 601

Chain	Residue
C	SER437
C	ARG441
C	CYS443
C	LEU444
C	GLY445
C	LEU448
C	SI5602
C	HOH726
C	ARG101
C	VAL119
C	PHE120
C	TRP128
C	ARG132
C	ALA305
C	GLY306
C	THR309
C	THR313
C	VAL374
C	HIS376
C	PRO435
C	PHE436

site_id	AD4
Number of Residues	10
Details	binding site for residue SI5 C 602

Chain	Residue
C	PHE120
C	ALA209
C	GLY212
C	GLU216
C	GLN244
C	ASP301
C	SER304
C	PHE483
C	LEU484
C	HEM601

site_id	AD5
Number of Residues	4
Details	binding site for residue ZN C 603

Chain	Residue
B	GLU287
C	HIS258
C	ASP270
C	GLU273

site_id	AD6
Number of Residues	1
Details	binding site for residue ZN C 604

Chain	Residue
C	CYS191

site_id	AD7
Number of Residues	2
Details	binding site for residue ZN C 605

Chain	Residue
C	HIS324
C	HOH734

site_id	AD8
Number of Residues	4
Details	binding site for residue ZN C 606

Chain	Residue
C	GLN341
C	HIS463
C	HOH733
C	HOH739

site_id	AD9
Number of Residues	1
Details	binding site for residue ZN C 607

Chain	Residue
C	CYS57

site_id	AE1
Number of Residues	21
Details	binding site for residue HEM D 601

Chain	Residue
D	ARG101
D	VAL119
D	PHE120
D	TRP128
D	ARG132
D	ALA305
D	GLY306
D	THR309
D	THR313
D	VAL374
D	HIS376
D	PRO435
D	PHE436
D	SER437
D	ARG441
D	CYS443
D	LEU444
D	GLY445
D	LEU448
D	SI5602
D	HOH721

site_id	AE2
Number of Residues	12
Details	binding site for residue SI5 D 602

Chain	Residue
D	PHE120
D	ALA209
D	GLY212
D	LEU213
D	GLU216
D	GLN244
D	ASP301
D	SER304
D	ALA305
D	PHE483
D	LEU484
D	HEM601

site_id	AE3
Number of Residues	5
Details	binding site for residue ZN D 603

Chain	Residue
D	CYS191
D	HIS258
D	ASP270
D	GLU273
D	GLU287

site_id	AE4
Number of Residues	1
Details	binding site for residue ZN D 604

Chain	Residue
D	CYS191

site_id	AE5
Number of Residues	2
Details	binding site for residue ZN D 605

Chain	Residue
D	HIS324
D	HOH726

site_id	AE6
Number of Residues	4
Details	binding site for residue ZN D 606

Chain	Residue
D	GLN341
D	HIS463
D	HOH722
D	HOH738

site_id	AE7
Number of Residues	1
Details	binding site for residue ZN D 607

Chain	Residue
D	CYS57

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	PHE436-GLY445

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	BINDING: BINDING => ECO:0000305

Chain	Residue	Details
A	ASP301
B	ASP301
C	ASP301
D	ASP301

site_id	SWS_FT_FI2
Number of Residues	4
Details	BINDING: axial binding residue

Chain	Residue	Details
A	CYS443
B	CYS443
C	CYS443
D	CYS443

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