Structure of PDB 4di5 Chain A Binding Site BS01

Receptor Information
>4di5 Chain A (length=535) Species: 4097 (Nicotiana tabacum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRPVADFSPSLWGDQFLSFSIKNQVAEKYAKEIEALKEQTRNMLLATGMK
LADTLNLIDTIERLGISYHFEKEIDDILDQIYNQNSNCNDLCTSALQFRL
LRQHGFNISPEIFSKFQDENGKFKESLASDVLGLLNLYEASHVRTHADDI
LEDALAFSTIHLESAAPHLKSPLREQVTHALEQCLHKGVPRVETRFFISS
IYDKEQSKNNVLLRFAKLDFNLLQMLHKQELAQVSRWWKDLDFVTTLPYA
RDRVVECYFWALGVYFEPQYSQARVMLVKTISMISIVDDTFDAYGTVKEL
EAYTDAIQRWDINEIDRLPDYMKISYKAILDLYKDYEKELSSAGRSHIVC
HAIERMKEVVRNYNVESTWFIEGYTPPVSEYLSNALATTTYYYLATTSYL
GMKSATEQDFEWLSKNPKILEASVIICRVIDDTATYEVEKSRGQIATGIE
CCMRDYGISTKEAMAKFQNMAETAWKDINEGLLRPTPVSTEFLTPILNLA
RIVEVTYIHNLDGYTHPEKVLKPHIINLLVDSIKI
Ligand information
Ligand ID1GA
InChIInChI=1S/C16H21N/c1-13-4-3-5-14(2)12-17-16-10-8-15(7-6-13)9-11-16/h5-6,8-11,17H,3-4,7,12H2,1-2H3/b13-6?,14-5+
InChIKeyQEYKICLOTYFCMW-QEKYNVLXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=CCc2ccc(cc2)NC/C(=C/CC1)/C
OpenEye OEToolkits 1.7.6CC1=CCc2ccc(cc2)NCC(=CCC1)C
ACDLabs 12.01C2=C(CCC=C(CNc1ccc(cc1)C2)C)C
CACTVS 3.370CC1=CCc2ccc(NCC(=CCC1)C)cc2
CACTVS 3.370C\C1=C/Cc2ccc(NC\C(=C\CC1)C)cc2
FormulaC16 H21 N
NameGeraniline;
(4E,8E)-4,8-dimethyl-2-azabicyclo[9.2.2]pentadeca-1(13),4,8,11,14-pentaene
ChEMBL
DrugBank
ZINCZINC000263620931
PDB chain4di5 Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4di5 Co-crystal structure of WT 5-epi-Aristolochene synthase from Nicotiana tobaccum with geraniline
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W273 I294 T402 T403 Y527
Binding residue
(residue number reindexed from 1)		W260 I281 T389 T390 Y514
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R264 W273 I294 D301 D305 T401 T402 T403 R441 D444 T448 E452 Y520 D525 Y527
Catalytic site (residue number reindexed from 1) R251 W260 I281 D288 D292 T388 T389 T390 R428 D431 T435 E439 Y507 D512 Y514
Enzyme Commision number 4.2.3.61: 5-epiaristolochene synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0010333 terpene synthase activity
GO:0016829 lyase activity
GO:0016838 carbon-oxygen lyase activity, acting on phosphates
GO:0046872 metal ion binding
GO:0102698 5-epi-aristolochene synthase activity
Biological Process
GO:0006720 isoprenoid metabolic process
GO:0016102 diterpenoid biosynthetic process
GO:0016114 terpenoid biosynthetic process
GO:0051762 sesquiterpene biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4di5, PDBe:4di5, PDBj:4di5
PDBsum4di5
PubMed
UniProtQ40577|5EAS_TOBAC 5-epi-aristolochene synthase (Gene Name=EAS3)

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