Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

6JLV

Near-Atomic Resolution Structure of the CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan

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	29
Details	binding site for residue HEM A 501

Chain	Residue
A	LYS69
A	THR269
A	LEU322
A	THR327
A	PHE331
A	PRO392
A	PHE393
A	GLY394
A	ARG398
A	ALA399
A	CYS400
A	LEU75
A	ILE401
A	GLY402
A	PHE405
A	HOH659
A	HOH684
A	HOH712
A	HOH732
A	HOH771
A	HOH826
A	HOH884
A	LEU86
A	PHE87
A	TRP96
A	ILE153
A	ALA264
A	GLY265
A	THR268

site_id	AC2
Number of Residues	16
Details	binding site for residue WAA A 502

Chain	Residue
A	LEU20
A	VAL26
A	ARG47
A	TYR51
A	SER72
A	GLN73
A	ALA74
A	LEU75
A	PHE87
A	MET185
A	LEU188
A	MET354
A	LEU437
A	HOH691
A	HOH829
A	HOH1067

site_id	AC3
Number of Residues	5
Details	binding site for residue GOL A 503

Chain	Residue
A	GLN73
A	LYS76
A	ASP80
A	HOH774
A	HOH962

site_id	AC4
Number of Residues	6
Details	binding site for residue GOL A 504

Chain	Residue
A	ILE366
A	ARG378
A	ASN381
A	HOH644
A	HOH770
A	HOH895

site_id	AC5
Number of Residues	2
Details	binding site for residue GOL A 505

Chain	Residue
A	PRO382
A	HOH685

site_id	AC6
Number of Residues	4
Details	binding site for residue GOL A 506

Chain	Residue
A	THR91
A	LYS97
A	GLN397
A	TRS514

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

Chain	Residue
A	ASP63
A	GLN387
A	HOH604
A	HOH662
A	HOH902

site_id	AC8
Number of Residues	3
Details	binding site for residue GOL A 508

Chain	Residue
A	ASN70
A	TYR334
A	HOH673

site_id	AC9
Number of Residues	4
Details	binding site for residue GOL A 509

Chain	Residue
A	GLN27
A	HOH613
A	HOH653
A	HOH942

site_id	AD1
Number of Residues	7
Details	binding site for residue GOL A 510

Chain	Residue
A	ASN101
A	ILE102
A	PRO105
A	GLY240
A	LYS241
A	HOH610
A	HOH783

site_id	AD2
Number of Residues	11
Details	binding site for residue GOL A 511

Chain	Residue
A	TRP130
A	GLU131
A	LEU133
A	ASN134
A	ALA135
A	ALA448
A	LYS449
A	SER450
A	HOH609
A	HOH636
A	HOH782

site_id	AD3
Number of Residues	6
Details	binding site for residue GOL A 512

Chain	Residue
A	GLN128
A	GLU131
A	ARG132
A	HOH953
B	ASP121
B	ARG161

site_id	AD4
Number of Residues	3
Details	binding site for residue GOL A 513

Chain	Residue
A	HOH603
A	HOH952
A	LYS9

site_id	AD5
Number of Residues	8
Details	binding site for residue TRS A 514

Chain	Residue
A	ASP68
A	THR91
A	HIS92
A	TYR334
A	LYS336
A	GOL506
A	HOH655
A	HOH928

site_id	AD6
Number of Residues	3
Details	binding site for residue MG A 515

Chain	Residue
A	ASP23
A	HOH621
A	HOH891

site_id	AD7
Number of Residues	28
Details	binding site for residue HEM B 501

Chain	Residue
B	LYS69
B	LEU86
B	PHE87
B	TRP96
B	ILE153
B	ALA264
B	GLY265
B	THR268
B	THR269
B	LEU322
B	THR327
B	PHE331
B	PRO392
B	PHE393
B	GLY394
B	ARG398
B	ALA399
B	CYS400
B	ILE401
B	GLY402
B	PHE405
B	HOH624
B	HOH652
B	HOH681
B	HOH702
B	HOH747
B	HOH765
B	HOH871

site_id	AD8
Number of Residues	15
Details	binding site for residue WAA B 502

Chain	Residue
B	LEU20
B	PRO25
B	VAL26
B	LEU29
B	ARG47
B	TYR51
B	SER72
B	GLN73
B	ALA74
B	PHE87
B	MET185
B	LEU188
B	MET354
B	LEU437
B	HOH655

site_id	AD9
Number of Residues	6
Details	binding site for residue GOL B 503

Chain	Residue
A	ASP121
A	ARG161
B	GLN128
B	GLU131
B	ARG132
B	HOH817

site_id	AE1
Number of Residues	4
Details	binding site for residue GOL B 504

Chain	Residue
B	ILE366
B	ARG378
B	ILE385
B	PRO386

site_id	AE2
Number of Residues	11
Details	binding site for residue GOL B 505

Chain	Residue
B	LYS391
B	PHE393
B	GLY394
B	ASN395
B	GLY396
B	ALA399
B	GLN403
B	HOH643
B	HOH663
B	HOH758
B	HOH857

site_id	AE3
Number of Residues	2
Details	binding site for residue GOL B 506

Chain	Residue
B	GLU137
B	HIS138

site_id	AE4
Number of Residues	5
Details	binding site for residue GOL B 507

Chain	Residue
B	HIS285
B	GLN288
B	LYS289
B	HOH673
B	HOH911

site_id	AE5
Number of Residues	7
Details	binding site for residue GOL B 508

Chain	Residue
B	VAL281
B	LEU287
B	PHE423
B	GLU424
B	ASP425
B	HOH634
B	HOH664

site_id	AE6
Number of Residues	2
Details	binding site for residue GOL B 509

Chain	Residue
B	ILE385
B	HOH630

site_id	AE7
Number of Residues	9
Details	binding site for residue GOL B 510

Chain	Residue
B	ASP68
B	THR91
B	HIS92
B	TYR334
B	LYS336
B	GOL511
B	HOH602
B	HOH603
B	HOH939

site_id	AE8
Number of Residues	7
Details	binding site for residue GOL B 511

Chain	Residue
B	THR91
B	TRP96
B	LYS97
B	GLN397
B	GOL510
B	HOH602
B	HOH651

site_id	AE9
Number of Residues	8
Details	binding site for residue TRS B 512

Chain	Residue
B	TRP130
B	GLU131
B	LEU133
B	ASN134
B	ALA135
B	ALA448
B	SER450
B	HOH867

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)