Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

6H1S

Structure of the BM3 heme domain in complex with fluconazole

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	13
Details	binding site for residue TPF A 501

Chain	Residue
A	ALA74
A	HEM502
A	HOH723
A	HOH750
A	HOH798
A	LEU75
A	VAL78
A	PHE82
A	ALA264
A	GLU267
A	THR268
A	LEU437
A	THR438

site_id	AC2
Number of Residues	23
Details	binding site for residue HEM A 502

Chain	Residue
A	LYS69
A	LEU86
A	VAL87
A	TRP96
A	GLY265
A	THR268
A	THR269
A	PHE331
A	PRO392
A	PHE393
A	GLY394
A	ARG398
A	ALA399
A	CYS400
A	ILE401
A	GLY402
A	TPF501
A	HOH613
A	HOH676
A	HOH694
A	HOH723
A	HOH728
A	HOH738

site_id	AC3
Number of Residues	7
Details	binding site for residue PO4 A 503

Chain	Residue
A	LYS391
A	ASN395
A	GLY396
A	HOH623
A	HOH629
A	HOH651
A	HOH745

site_id	AC4
Number of Residues	7
Details	binding site for residue PO4 A 504

Chain	Residue
A	ARG223
A	GLU228
A	GLN229
A	SER230
A	ASP231
A	THR235
A	HOH705

site_id	AC5
Number of Residues	4
Details	binding site for residue PO4 A 505

Chain	Residue
A	SER108
A	GLN109
A	LYS289
A	HOH633

site_id	AC6
Number of Residues	3
Details	binding site for residue PO4 A 506

Chain	Residue
A	GLU137
A	HIS138
A	HOH780

site_id	AC7
Number of Residues	5
Details	binding site for residue EDO A 507

Chain	Residue
A	THR22
A	ASP23
A	LYS24
A	HOH833
B	LYS349

site_id	AC8
Number of Residues	7
Details	binding site for residue EDO A 508

Chain	Residue
A	ASP68
A	TRP90
A	THR91
A	HIS92
A	TYR334
A	HOH602
A	HOH775

site_id	AC9
Number of Residues	6
Details	binding site for residue EDO A 509

Chain	Residue
A	TRP130
A	GLU131
A	LEU133
A	ALA448
A	LYS449
A	SER450

site_id	AD1
Number of Residues	5
Details	binding site for residue EDO A 510

Chain	Residue
A	VAL308
A	LYS309
A	HIS408
A	THR411
A	HOH742

site_id	AD2
Number of Residues	15
Details	binding site for residue TPF B 501

Chain	Residue
B	ALA74
B	LEU75
B	PHE82
B	VAL87
B	ILE263
B	ALA264
B	THR268
B	ALA328
B	PRO329
B	ALA330
B	LEU437
B	THR438
B	HEM502
B	HOH729
B	HOH775

site_id	AD3
Number of Residues	24
Details	binding site for residue HEM B 502

Chain	Residue
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	ALA406
B	TPF501
B	HOH607
B	HOH657
B	HOH697
B	HOH722
B	HOH727
B	LYS69
B	LEU86
B	VAL87
B	TRP96

site_id	AD4
Number of Residues	4
Details	binding site for residue PO4 B 503

Chain	Residue
B	GLU137
B	HIS138
B	HOH721
B	HOH742

site_id	AD5
Number of Residues	2
Details	binding site for residue EDO B 504

Chain	Residue
B	ILE366
B	ARG378

site_id	AD6
Number of Residues	2
Details	binding site for residue EDO B 505

Chain	Residue
B	ILE366
B	GLN397

site_id	AD7
Number of Residues	4
Details	binding site for residue EDO B 506

Chain	Residue
B	ASP23
B	GLU435
B	THR436
B	HOH609

site_id	AD8
Number of Residues	3
Details	binding site for residue EDO B 507

Chain	Residue
B	GLY315
B	ASN319
B	HOH622

site_id	AD9
Number of Residues	5
Details	binding site for residue EDO B 508

Chain	Residue
B	TRP130
B	LEU133
B	ALA448
B	LYS449
B	SER450

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	2
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	2
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	2
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

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