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SummaryStructural detailsExperimental detailsFunctional detailsSequence NeighborHistoryDownloads

4DI5

Co-crystal structure of WT 5-epi-Aristolochene synthase from Nicotiana tobaccum with geraniline

Functional Information from GO Data
ChainGOidnamespacecontents
A0000287molecular_functionmagnesium ion binding
A0005737cellular_componentcytoplasm
A0008299biological_processisoprenoid biosynthetic process
A0010333molecular_functionterpene synthase activity
A0016102biological_processditerpenoid biosynthetic process
A0016114biological_processterpenoid biosynthetic process
A0016829molecular_functionlyase activity
A0016838molecular_functioncarbon-oxygen lyase activity, acting on phosphates
A0046246biological_processterpene biosynthetic process
A0046872molecular_functionmetal ion binding
A0051762biological_processsesquiterpene biosynthetic process
A0102698molecular_function5-epi-aristolochene synthase activity
Functional Information from PDB Data
site_idAC1
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT A 601
ChainResidue
ASER154
AHIS155
AARG157
ALYS200
AGLU485
ATRP488
AASN492
site_idAC2
Number of Residues3
DetailsBINDING SITE FOR RESIDUE ACT A 602
ChainResidue
AASN540
AARG208
ASER213
site_idAC3
Number of Residues10
DetailsBINDING SITE FOR RESIDUE 1GA A 603
ChainResidue
AARG264
ATRP273
AILE294
ATHR402
ATHR403
ALEU407
AASP444
ATYR520
ATYR527
ADPO605
site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG A 604
ChainResidue
AARG441
AASP444
AASP445
ATHR448
AGLU452
ADPO605
site_idAC5
Number of Residues11
DetailsBINDING SITE FOR RESIDUE DPO A 605
ChainResidue
AARG264
AARG441
AASP444
ATHR448
AGLU452
A1GA603
AMG604
AMG606
AHOH921
AHOH922
AHOH923
site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE MG A 606
ChainResidue
AASP301
AASP305
ADPO605
AHOH919
AHOH921
AHOH922
Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsMotif: {"description":"DDXXD motif","evidences":[{"evidenceCode":"ECO:0000305"}]}
ChainResidueDetails
site_idSWS_FT_FI2
Number of Residues1
DetailsBinding 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"}]}
ChainResidueDetails
site_idSWS_FT_FI3
Number of Residues1
DetailsBinding 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"}]}
ChainResidueDetails
site_idSWS_FT_FI4
Number of Residues1
DetailsBinding 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"}]}
ChainResidueDetails
site_idSWS_FT_FI5
Number of Residues1
DetailsBinding 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"}]}
ChainResidueDetails
site_idSWS_FT_FI6
Number of Residues2
DetailsBinding 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"}]}
ChainResidueDetails
site_idSWS_FT_FI7
Number of Residues1
DetailsBinding 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"}]}
ChainResidueDetails
site_idSWS_FT_FI8
Number of Residues1
DetailsBinding 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"}]}
ChainResidueDetails
Catalytic Information from CSA
site_idMCSA1
Number of Residues10
DetailsM-CSA 265
ChainResidueDetails
AARG264electrostatic stabiliser, hydrogen bond donor, promote heterolysis
ATYR527electrostatic stabiliser, polar interaction
ATRP273electrostatic stabiliser, hydrogen bond donor, polar interaction, proton acceptor, proton donor
ATHR401electrostatic stabiliser, polar interaction
ATHR402electrostatic stabiliser, polar interaction
ATHR403electrostatic stabiliser, polar interaction
AARG441electrostatic stabiliser, hydrogen bond donor, promote heterolysis
AASP444hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
ATYR520hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay
AASP525hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor

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PDB entries from 2025-07-16

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