Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

6IAO

Structure of Cytochrome P450 BM3 M11 mutant in complex with DTT at resolution 2.16A

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004497	molecular_function	monooxygenase activity
A	0005506	molecular_function	iron ion binding
A	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
A	0020037	molecular_function	heme binding
B	0004497	molecular_function	monooxygenase activity
B	0005506	molecular_function	iron ion binding
B	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
B	0020037	molecular_function	heme binding
C	0004497	molecular_function	monooxygenase activity
C	0005506	molecular_function	iron ion binding
C	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
C	0020037	molecular_function	heme binding
D	0004497	molecular_function	monooxygenase activity
D	0005506	molecular_function	iron ion binding
D	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
D	0020037	molecular_function	heme binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	26
Details	binding site for residue HEM A 501

Chain	Residue
A	LYS69
A	PHE331
A	PRO392
A	PHE393
A	GLY394
A	ARG398
A	ALA399
A	CYS400
A	ILE401
A	GLY402
A	ALA406
A	LEU86
A	DTT502
A	HOH616
A	HOH619
A	HOH620
A	HOH625
A	HOH771
A	HOH859
A	VAL87
A	TRP96
A	ALA264
A	GLY265
A	THR268
A	THR269
A	THR327

site_id	AC2
Number of Residues	2
Details	binding site for residue DTT A 502

Chain	Residue
A	ALA264
A	HEM501

site_id	AC3
Number of Residues	3
Details	binding site for residue CL A 504

Chain	Residue
A	LYS391
A	ASN395
A	GLY396

site_id	AC4
Number of Residues	3
Details	binding site for residue CL A 505

Chain	Residue
A	GLY396
A	GLN397
A	HOH895

site_id	AC5
Number of Residues	3
Details	binding site for residue CL A 506

Chain	Residue
A	LYS440
A	GLY443
A	HOH889

site_id	AC6
Number of Residues	2
Details	binding site for residue CL A 507

Chain	Residue
A	PHE279
A	ASN283

site_id	AC7
Number of Residues	2
Details	binding site for residue CL A 508

Chain	Residue
A	ARG223
A	THR235

site_id	AC8
Number of Residues	5
Details	binding site for residue CL A 509

Chain	Residue
A	ARG190
A	ALA191
A	ASN192
B	ALA191
B	ASN192

site_id	AC9
Number of Residues	2
Details	binding site for residue GOL A 510

Chain	Residue
A	ARG79
A	TYR256

site_id	AD1
Number of Residues	4
Details	binding site for residue GOL A 511

Chain	Residue
A	PRO196
A	HOH606
A	HOH870
B	ASP23

site_id	AD2
Number of Residues	5
Details	binding site for residue PEG A 512

Chain	Residue
A	TRP90
A	HIS92
A	GLY350
B	GLY342
B	GLU344

site_id	AD3
Number of Residues	26
Details	binding site for residue HEM B 501

Chain	Residue
B	LYS69
B	LEU75
B	LEU86
B	VAL87
B	TRP96
B	ALA264
B	GLY265
B	THR268
B	THR269
B	THR327
B	PHE331
B	PRO392
B	PHE393
B	GLY394
B	ARG398
B	ALA399
B	CYS400
B	ILE401
B	GLY402
B	DTT502
B	HOH613
B	HOH630
B	HOH643
B	HOH667
B	HOH698
B	HOH742

site_id	AD4
Number of Residues	2
Details	binding site for residue DTT B 502

Chain	Residue
B	ALA264
B	HEM501

site_id	AD5
Number of Residues	1
Details	binding site for residue CL B 503

Chain	Residue
B	LYS94

site_id	AD6
Number of Residues	2
Details	binding site for residue CL B 504

Chain	Residue
B	GLY396
B	GLN397

site_id	AD7
Number of Residues	1
Details	binding site for residue CL B 505

Chain	Residue
B	ASN283

site_id	AD8
Number of Residues	3
Details	binding site for residue CL B 506

Chain	Residue
B	ASN283
B	PRO284
B	TYR285

site_id	AD9
Number of Residues	1
Details	binding site for residue CL B 507

Chain	Residue
B	GLY443

site_id	AE1
Number of Residues	5
Details	binding site for residue GOL B 508

Chain	Residue
B	ARG79
B	ASP84
B	GLU252
B	TYR256
B	HOH753

site_id	AE2
Number of Residues	28
Details	binding site for residue HEM C 501

Chain	Residue
C	LEU86
C	VAL87
C	TRP96
C	PHE261
C	ALA264
C	GLY265
C	THR268
C	THR269
C	LEU272
C	THR327
C	PHE331
C	PRO392
C	PHE393
C	GLY394
C	ARG398
C	ALA399
C	CYS400
C	ILE401
C	GLY402
C	ALA406
C	DTT502
C	HOH623
C	HOH640
C	HOH663
C	HOH681
C	HOH740
C	HOH788
C	LYS69

site_id	AE3
Number of Residues	2
Details	binding site for residue DTT C 502

Chain	Residue
C	VAL87
C	HEM501

site_id	AE4
Number of Residues	3
Details	binding site for residue CL C 503

Chain	Residue
C	ASN283
C	PRO284
C	TYR285

site_id	AE5
Number of Residues	3
Details	binding site for residue CL C 504

Chain	Residue
C	LYS391
C	ASN395
C	GLY396

site_id	AE6
Number of Residues	3
Details	binding site for residue CL C 505

Chain	Residue
C	GLY396
C	GLN397
C	HOH727

site_id	AE7
Number of Residues	4
Details	binding site for residue CL C 506

Chain	Residue
C	PRO142
C	LYS440
C	GLY443
C	HOH789

site_id	AE8
Number of Residues	5
Details	binding site for residue GOL C 507

Chain	Residue
C	ARG79
C	GLY83
C	ASP84
C	TYR256
C	HOH653

site_id	AE9
Number of Residues	4
Details	binding site for residue PEG C 508

Chain	Residue
C	TRP90
C	HIS92
C	TYR334
C	HOH652

site_id	AF1
Number of Residues	25
Details	binding site for residue HEM D 501

Chain	Residue
D	LYS69
D	LEU86
D	VAL87
D	TRP96
D	PHE261
D	ALA264
D	GLY265
D	THR268
D	THR269
D	THR327
D	PHE331
D	PRO392
D	PHE393
D	GLY394
D	ARG398
D	ALA399
D	CYS400
D	ILE401
D	ALA406
D	DTT502
D	HOH611
D	HOH636
D	HOH665
D	HOH681
D	HOH777

site_id	AF2
Number of Residues	3
Details	binding site for residue DTT D 502

Chain	Residue
D	ALA264
D	LEU437
D	HEM501

site_id	AF3
Number of Residues	2
Details	binding site for residue CL D 503

Chain	Residue
D	PHE279
D	ASN283

site_id	AF4
Number of Residues	4
Details	binding site for residue CL D 504

Chain	Residue
D	ASN283
D	PRO284
D	TYR285
D	HOH861

site_id	AF5
Number of Residues	3
Details	binding site for residue CL D 505

Chain	Residue
D	GLY396
D	GLN397
D	HOH782

site_id	AF6
Number of Residues	2
Details	binding site for residue CL D 506

Chain	Residue
D	GLU137
D	HIS138

site_id	AF7
Number of Residues	2
Details	binding site for residue CL D 507

Chain	Residue
D	GLY443
D	HOH824

site_id	AF8
Number of Residues	20
Details	binding site for Di-peptide DTT A 503 and CYS B 198

Chain	Residue
A	ARG190
A	PRO193
A	ASP195
A	PRO196
A	ALA197
A	ASP199
A	GLU200
A	ASN201
A	LYS202
A	HOH653
B	LYS94
B	ARG190
B	PRO193
B	ASP195
B	PRO196
B	ALA197
B	ASP199
B	GLU200
B	ASN201
B	LYS202

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	PHE393-GLY402

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"15020590","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1SMJ","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	4
Details	Binding site: {"description":"axial binding residue","evidences":[{"source":"PubMed","id":"10051560","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11695889","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11695892","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14653735","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"15020590","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"15299332","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"16403573","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17077084","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17429965","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17868686","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18004886","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18298086","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18619466","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18721129","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19492389","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20180779","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20947800","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21110374","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21875028","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"7578081","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8342039","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9033595","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1BU7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1BVY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1FAG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1FAH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1JME","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1JPZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1P0V","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1P0W","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1P0X","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1SMI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1SMJ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1YQO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1YQP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ZO4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ZO9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ZOA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2BMH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2HPD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2IJ2","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2IJ3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2IJ4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2J1M","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2J4S","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2UWH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3BEN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3CBD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3EKB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3EKD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3EKF","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3HF2","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3KX3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3KX4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3KX5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M4V","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NPL","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	4
Details	Site: {"description":"Important for catalytic activity","evidences":[{"source":"PubMed","id":"16403573","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"7578081","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	3
Details	M-CSA 699

Chain	Residue	Details
A	THR268	electrostatic stabiliser, steric role
A	PHE393	electrostatic stabiliser, steric role
A	CYS400	electrostatic stabiliser

site_id	MCSA2
Number of Residues	3
Details	M-CSA 699

Chain	Residue	Details
B	THR268	electrostatic stabiliser, steric role
B	PHE393	electrostatic stabiliser, steric role
B	CYS400	electrostatic stabiliser

site_id	MCSA3
Number of Residues	3
Details	M-CSA 699

Chain	Residue	Details
C	THR268	electrostatic stabiliser, steric role
C	PHE393	electrostatic stabiliser, steric role
C	CYS400	electrostatic stabiliser

site_id	MCSA4
Number of Residues	3
Details	M-CSA 699

Chain	Residue	Details
D	THR268	electrostatic stabiliser, steric role
D	PHE393	electrostatic stabiliser, steric role
D	CYS400	electrostatic stabiliser

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