4HGH

Crystal structure of P450 BM3 5F5 heme domain variant complexed with styrene (dataset I)

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	28
Details	BINDING SITE FOR RESIDUE HEM A 501

Chain	Residue
A	LYS69
A	THR269
A	THR327
A	PHE331
A	PRO392
A	PHE393
A	GLY394
A	ARG398
A	ALA399
A	CYS400
A	ILE401
A	LEU86
A	GLY402
A	SYN502
A	HOH603
A	HOH604
A	HOH605
A	HOH606
A	HOH639
A	HOH782
A	HOH971
A	ALA87
A	TRP96
A	PHE107
A	ILE153
A	ALA264
A	GLY265
A	THR268

---

site_id	AC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SYN A 502

Chain	Residue
A	ILE263
A	LEU437
A	HEM501
A	HOH971

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 503

Chain	Residue
A	ASP68
A	THR91
A	HIS92
A	TYR334
A	LYS336
A	HOH654

---

site_id	AC4
Number of Residues	8
Details	BINDING SITE FOR RESIDUE MES A 504

Chain	Residue
A	ILE366
A	TRP367
A	ARG375
A	ARG378
A	ALA384
A	ILE385
A	PRO386
A	HOH650

---

site_id	AC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE PEG A 505

Chain	Residue
A	TYR334
A	ALA335
A	LYS349
A	GLY350
A	HOH768
A	HOH1055
A	HOH1113

---

site_id	AC6
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL A 506

Chain	Residue
A	HIS100
A	GLY396
A	GLN397
A	ALA399
A	ILE401
A	HOH639
A	HOH1032

---

site_id	AC7
Number of Residues	27
Details	BINDING SITE FOR RESIDUE HEM B 501

Chain	Residue
B	LYS69
B	LEU86
B	ALA87
B	TRP96
B	PHE107
B	ILE153
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	HOH604
B	HOH613
B	HOH630
B	HOH641
B	HOH661
B	HOH781
B	HOH891

---

site_id	AC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SYN B 502

Chain	Residue
B	ALA264
B	ALA328
B	HOH891

---

site_id	AC9
Number of Residues	9
Details	BINDING SITE FOR RESIDUE MES B 503

Chain	Residue
B	ILE366
B	TRP367
B	ARG375
B	GLU377
B	ARG378
B	ALA384
B	ILE385
B	PRO386
B	HOH686

---

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

---