5EAT

5-EPI-ARISTOLOCHENE SYNTHASE FROM NICOTIANA TABACUM WITH SUBSTRATE ANALOG FARNESYL HYDROXYPHOSPHONATE

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000287	molecular_function	magnesium ion binding
A	0005737	cellular_component	cytoplasm
A	0008299	biological_process	isoprenoid biosynthetic process
A	0010333	molecular_function	terpene synthase activity
A	0016102	biological_process	diterpenoid biosynthetic process
A	0016114	biological_process	terpenoid biosynthetic process
A	0016829	molecular_function	lyase activity
A	0016838	molecular_function	carbon-oxygen lyase activity, acting on phosphates
A	0046246	biological_process	terpene biosynthetic process
A	0046872	molecular_function	metal ion binding
A	0051762	biological_process	sesquiterpene biosynthetic process
A	0102698	molecular_function	5-epi-aristolochene synthase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 851

Chain	Residue
A	ARG441
A	ASP444
A	ASP445
A	THR448
A	GLU452
A	FHP900

---

site_id	AC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MG A 852

Chain	Residue
A	ASP301
A	ASP305
A	HOH751

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 853

Chain	Residue
A	ASP301
A	ASP305
A	HOH751
A	HOH753
A	HOH754
A	FHP900

---

site_id	AC4
Number of Residues	16
Details	BINDING SITE FOR RESIDUE FHP A 900

Chain	Residue
A	ARG264
A	TRP273
A	ASP301
A	THR402
A	TYR404
A	CYS440
A	ASP444
A	GLU452
A	TYR520
A	ASP525
A	TYR527
A	THR528
A	HOH751
A	HOH753
A	MG851
A	MG853

---

site_id	AVE
Number of Residues	6
Details	PROPOSED CATALYTIC RESIDUES IN ENZYME ACTIVE SITE.

Chain	Residue
A	TRP273
A	TYR527
A	ASP444
A	ASP525
A	TYR520
A	ARG264

---

site_id	MGA
Number of Residues	3
Details	MG2+ BINDING SITE.

Chain	Residue
A	ASP301
A	ASP305
A	GLU379

---

site_id	MGB
Number of Residues	4
Details	MG2+ BINDING SITE.

Chain	Residue
A	ASP444
A	ASP445
A	THR448
A	GLU452

---

site_id	MGC
Number of Residues	3
Details	MG2+ BINDING SITE, BECOMES OCCUPIED UPON FARNESYL HYDROXYPHOSPHONATE BINDING.

Chain	Residue
A	ASP305
A	ASP301
A	ASP302

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	Motif: {"description":"DDXXD motif","evidences":[{"evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"20175559","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27328867","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25897591","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"9295271","evidenceCode":"ECO:0000305"},{"source":"Reference","evidenceCode":"ECO:0000305","citation":{"citationType":"submission","publicationDate":"MAR-2016","submissionDatabase":"PDB data bank","title":"Small-molecule buffer components can directly affect terpene-synthase activity by interacting with the substrate-binding site of the enzyme.","authors":["Koo H.J.","Louie G.V.","Xu Y.","Bowman M.","Noel J.P."]}},{"source":"Reference","evidenceCode":"ECO:0000305","citation":{"citationType":"submission","publicationDate":"JAN-2012","submissionDatabase":"PDB data bank","title":"Co-crystal structure of WT 5-epi-Aristolochene synthase from Nicotiana tobaccum with geraniline.","authors":["Noel J.P.","Starks C.","Crenshaw C.M."]}},{"source":"PDB","id":"3LZ9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M00","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M01","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M02","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4DI5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RNQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5EAT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5EAU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IK0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IK6","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IK9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IKA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IKH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IL8","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5ILD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5ILY","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"20175559","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25897591","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"26378620","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27328867","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9295271","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"3LZ9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M00","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M01","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M02","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RNQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5DHI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5EAT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IK0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IK9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IKA","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"20175559","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25897591","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"26378620","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27328867","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9295271","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1HXA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3LZ9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M00","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M01","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M02","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RNQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5DHI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5DHK","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5EAT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IK0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IK9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IKA","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"27328867","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20175559","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"25897591","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"27328867","evidenceCode":"ECO:0000305"},{"source":"Reference","evidenceCode":"ECO:0000305","citation":{"citationType":"submission","publicationDate":"MAR-2016","submissionDatabase":"PDB data bank","title":"Small-molecule buffer components can directly affect terpene-synthase activity by interacting with the substrate-binding site of the enzyme.","authors":["Koo H.J.","Louie G.V.","Xu Y.","Bowman M.","Noel J.P."]}},{"source":"Reference","evidenceCode":"ECO:0000305","citation":{"citationType":"submission","publicationDate":"JAN-2001","submissionDatabase":"PDB data bank","title":"Single active site mutations change the specificity of a sesquiterpene cyclase.","authors":["Starks C.S.","Rising K.A.","Chappell J.","Noel J.P."]}},{"source":"Reference","evidenceCode":"ECO:0000305","citation":{"citationType":"submission","publicationDate":"JAN-2012","submissionDatabase":"PDB data bank","title":"Co-crystal structure of WT 5-epi-Aristolochene synthase from Nicotiana tobaccum with geraniline.","authors":["Noel J.P.","Starks C.","Crenshaw C.M."]}},{"source":"PDB","id":"1HXA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1HXC","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M02","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4DI5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RNQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IK0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IK6","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IKA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IL3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5ILH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5ILI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5ILY","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"20175559","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25897591","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"26378620","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27328867","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9295271","evidenceCode":"ECO:0000269"},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"MAR-2016","submissionDatabase":"PDB data bank","title":"Small-molecule buffer components can directly affect terpene-synthase activity by interacting with the substrate-binding site of the enzyme.","authors":["Koo H.J.","Louie G.V.","Xu Y.","Bowman M.","Noel J.P."]}},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"JAN-2001","submissionDatabase":"PDB data bank","title":"Single active site mutations change the specificity of a sesquiterpene cyclase.","authors":["Starks C.S.","Rising K.A.","Chappell J.","Noel J.P."]}},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"JAN-2012","submissionDatabase":"PDB data bank","title":"Co-crystal structure of WT 5-epi-Aristolochene synthase from Nicotiana tobaccum with geraniline.","authors":["Noel J.P.","Starks C.","Crenshaw C.M."]}},{"source":"PDB","id":"1HX9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1HXA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3LZ9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M00","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M01","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M02","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4DI5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RNQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5DHI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5EAS","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5EAT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5EAU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IK0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IK6","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IK9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IKA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IKH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IL3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5ILD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5ILI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5ILY","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"20175559","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25897591","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27328867","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9295271","evidenceCode":"ECO:0000269"},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"MAR-2016","submissionDatabase":"PDB data bank","title":"Small-molecule buffer components can directly affect terpene-synthase activity by interacting with the substrate-binding site of the enzyme.","authors":["Koo H.J.","Louie G.V.","Xu Y.","Bowman M.","Noel J.P."]}},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"JAN-2012","submissionDatabase":"PDB data bank","title":"Co-crystal structure of WT 5-epi-Aristolochene synthase from Nicotiana tobaccum with geraniline.","authors":["Noel J.P.","Starks C.","Crenshaw C.M."]}},{"source":"PDB","id":"3M02","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4DI5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RNQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5EAS","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5EAT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IKH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5ILD","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI8
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"20175559","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25897591","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"26378620","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27328867","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9295271","evidenceCode":"ECO:0000269"},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"MAR-2016","submissionDatabase":"PDB data bank","title":"Small-molecule buffer components can directly affect terpene-synthase activity by interacting with the substrate-binding site of the enzyme.","authors":["Koo H.J.","Louie G.V.","Xu Y.","Bowman M.","Noel J.P."]}},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"JAN-2001","submissionDatabase":"PDB data bank","title":"Single active site mutations change the specificity of a sesquiterpene cyclase.","authors":["Starks C.S.","Rising K.A.","Chappell J.","Noel J.P."]}},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"JAN-2012","submissionDatabase":"PDB data bank","title":"Co-crystal structure of WT 5-epi-Aristolochene synthase from Nicotiana tobaccum with geraniline.","authors":["Noel J.P.","Starks C.","Crenshaw C.M."]}},{"source":"PDB","id":"1HX9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1HXA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3LZ9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M00","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M01","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M02","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4DI5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4RNQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5DHI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5EAS","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5EAT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5EAU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IK9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IKA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5IKH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5ILD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5ILI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5ILY","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	CSA1
Number of Residues	6
Details	a catalytic site defined by CSA, PubMed 9295271

Chain	Residue	Details
A	ARG441
A	THR401
A	THR403
A	ARG264
A	TYR527
A	TRP273

---

site_id	MCSA1
Number of Residues	10
Details	M-CSA 265

Chain	Residue	Details
A	ARG264	electrostatic stabiliser, hydrogen bond donor, promote heterolysis
A	TYR527	electrostatic stabiliser, polar interaction
A	TRP273	electrostatic stabiliser, hydrogen bond donor, polar interaction, proton acceptor, proton donor
A	THR401	electrostatic stabiliser, polar interaction
A	THR402	electrostatic stabiliser, polar interaction
A	THR403	electrostatic stabiliser, polar interaction
A	ARG441	electrostatic stabiliser, hydrogen bond donor, promote heterolysis
A	ASP444	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	TYR520	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
A	ASP525	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor

---