Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4KVI

Crystal structure of Aspergillus terreus aristolochene synthase complexed with (4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0008299	biological_process	isoprenoid biosynthetic process
A	0010333	molecular_function	terpene synthase activity
A	0016829	molecular_function	lyase activity
A	0016838	molecular_function	carbon-oxygen lyase activity, acting on phosphates
A	0045483	molecular_function	aristolochene synthase activity
A	0046872	molecular_function	metal ion binding
B	0008299	biological_process	isoprenoid biosynthetic process
B	0010333	molecular_function	terpene synthase activity
B	0016829	molecular_function	lyase activity
B	0016838	molecular_function	carbon-oxygen lyase activity, acting on phosphates
B	0045483	molecular_function	aristolochene synthase activity
B	0046872	molecular_function	metal ion binding
C	0008299	biological_process	isoprenoid biosynthetic process
C	0010333	molecular_function	terpene synthase activity
C	0016829	molecular_function	lyase activity
C	0016838	molecular_function	carbon-oxygen lyase activity, acting on phosphates
C	0045483	molecular_function	aristolochene synthase activity
C	0046872	molecular_function	metal ion binding
D	0008299	biological_process	isoprenoid biosynthetic process
D	0010333	molecular_function	terpene synthase activity
D	0016829	molecular_function	lyase activity
D	0016838	molecular_function	carbon-oxygen lyase activity, acting on phosphates
D	0045483	molecular_function	aristolochene synthase activity
D	0046872	molecular_function	metal ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE MG A 701

Chain	Residue
A	ASP84
A	MG702
A	POP704
A	HOH1026
A	HOH1027
A	HOH1028
A	HOH1031

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 702

Chain	Residue
A	POP704
A	HOH1028
A	HOH1029
A	HOH1030
A	ASP84
A	MG701

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG A 703

Chain	Residue
A	ASN213
A	SER217
A	GLU221
A	POP704
A	HOH1024

site_id	AC4
Number of Residues	19
Details	BINDING SITE FOR RESIDUE POP A 704

Chain	Residue
A	PHE81
A	ASP84
A	ARG169
A	ASN213
A	SER217
A	LYS220
A	GLU221
A	ARG308
A	TYR309
A	MG701
A	MG702
A	MG703
A	1SV705
A	HOH1025
A	HOH1026
A	HOH1027
A	HOH1028
A	HOH1029
A	HOH1030

site_id	AC5
Number of Residues	8
Details	BINDING SITE FOR RESIDUE 1SV A 705

Chain	Residue
A	TYR61
A	LEU80
A	PHE81
A	PHE147
A	VAL173
A	LEU178
A	ASN213
A	POP704

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG B 701

Chain	Residue
B	ASP84
B	MG702
B	POP704
B	HOH1033
B	HOH1034
B	HOH1101

site_id	AC7
Number of Residues	7
Details	BINDING SITE FOR RESIDUE MG B 702

Chain	Residue
B	ASP84
B	MG701
B	POP704
B	HOH1033
B	HOH1035
B	HOH1036
B	HOH1037

site_id	AC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG B 703

Chain	Residue
B	ASN213
B	SER217
B	GLU221
B	POP704
B	HOH1032

site_id	AC9
Number of Residues	18
Details	BINDING SITE FOR RESIDUE POP B 704

Chain	Residue
B	PHE81
B	ASP84
B	ARG169
B	ASN213
B	SER217
B	LYS220
B	GLU221
B	ARG308
B	TYR309
B	MG701
B	MG702
B	MG703
B	1SV705
B	HOH1031
B	HOH1032
B	HOH1033
B	HOH1037
B	HOH1101

site_id	BC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE 1SV B 705

Chain	Residue
B	TYR61
B	LEU80
B	PHE81
B	VAL173
B	LEU178
B	ASN213
B	POP704

site_id	BC2
Number of Residues	18
Details	BINDING SITE FOR RESIDUE POP C 401

Chain	Residue
C	MG404
C	1SV405
C	HOH611
C	HOH623
C	HOH624
C	HOH625
C	HOH627
C	PHE81
C	ASP84
C	ARG169
C	ASN213
C	SER217
C	LYS220
C	GLU221
C	ARG308
C	TYR309
C	MG402
C	MG403

site_id	BC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE MG C 402

Chain	Residue
C	ASP84
C	POP401
C	MG403
C	HOH623
C	HOH627
C	HOH628
C	HOH629

site_id	BC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG C 403

Chain	Residue
C	ASP84
C	POP401
C	MG402
C	HOH624
C	HOH625
C	HOH627

site_id	BC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG C 404

Chain	Residue
C	ASN213
C	SER217
C	GLU221
C	POP401
C	HOH626

site_id	BC6
Number of Residues	7
Details	BINDING SITE FOR RESIDUE 1SV C 405

Chain	Residue
C	TYR61
C	LEU80
C	PHE81
C	VAL173
C	LEU178
C	ASN213
C	POP401

site_id	BC7
Number of Residues	18
Details	BINDING SITE FOR RESIDUE POP D 401

Chain	Residue
D	PHE81
D	ASP84
D	ARG169
D	ASN213
D	SER217
D	LYS220
D	GLU221
D	ARG308
D	TYR309
D	MG402
D	MG403
D	MG404
D	1SV405
D	HOH586
D	HOH588
D	HOH589
D	HOH590
D	HOH591

site_id	BC8
Number of Residues	7
Details	BINDING SITE FOR RESIDUE MG D 402

Chain	Residue
D	ASP84
D	POP401
D	MG403
D	HOH581
D	HOH585
D	HOH586
D	HOH590

site_id	BC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG D 403

Chain	Residue
D	ASP84
D	POP401
D	MG402
D	HOH589
D	HOH590
D	HOH591

site_id	CC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG D 404

Chain	Residue
D	ASN213
D	SER217
D	GLU221
D	POP401
D	HOH580

site_id	CC2
Number of Residues	10
Details	BINDING SITE FOR RESIDUE 1SV D 405

Chain	Residue
D	TYR61
D	LEU80
D	PHE81
D	ASP84
D	PHE147
D	VAL173
D	LEU178
D	ASN213
D	ASN299
D	POP401

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"17261032","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18385128","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	12
Details	Binding site: {"evidences":[{"source":"PubMed","id":"17261032","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18385128","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"3BNX","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	8
Details	Binding site: {"evidences":[{"source":"PubMed","id":"18385128","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"3BNX","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

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