Structure of PDB 7w5j Chain A Binding Site BS01

Receptor Information
>7w5j Chain A (length=340) Species: 63577 (Trichoderma atroviride) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLSGERREIIRRALNKKILVPNILELMPAWPSEFQPNIDEVNVEIDEWLK
TVNVAKEKKLKHRARGNYTLLAGIYYPHCRKEKMLALSQFLYWIFFWDDE
IDREGTILCCAETNKCINDCLGPEPNYTPPPGSRGTVEMLYPILRDLRAG
LSPVSTMRLKQELHDYVNGVKNQHLPNPWDHFQMRVDDVGVIPSITQNEY
AMDFTLPDWIRRHEAMEEIVLQCTKLTILLNEILSLQKEFRVSQLENLCL
LFMNTYDMSIEQSIHKVLGLLKDHYKICIEAEARLPWSTTDEKLNNNIRE
YIRGCQRLATGTACWSYNCERYFKLSQLNDQQELLLDLSR
Ligand information
Ligand IDFAR
InChIInChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+
InChIKeyJXBSHSBNOVLGHF-BUJBXKITSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC=C(C)CCC=C(C)CCC=C(C)C
OpenEye OEToolkits 1.5.0C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C
CACTVS 3.341C\C=C(C)\CC\C=C(C)\CCC=C(C)C
ACDLabs 10.04C(=C/C)(\CC/C=C(/CC/C=C(\C)C)C)C
FormulaC15 H26
NameFARNESYL
ChEMBL
DrugBank
ZINC
PDB chain7w5j Chain A Residue 401 [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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PDB7w5j Structural insights into the cyclization of unusual brasilane-type sesquiterpenes.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y105 F125 D128 G235
Binding residue
(residue number reindexed from 1)		Y75 F95 D98 G190
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.3.-
4.2.3.104: alpha-humulene synthase.
4.2.3.137: (E)-2-epi-beta-caryophyllene synthase.
4.2.3.157: (+)-isoafricanol synthase.
4.2.3.182: pristinol synthase.
4.2.3.57: (-)-beta-caryophyllene synthase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0080016 (-)-E-beta-caryophyllene synthase activity
GO:0080017 alpha-humulene synthase activity

View graph for
Molecular Function
External links
PDB RCSB:7w5j, PDBe:7w5j, PDBj:7w5j
PDBsum7w5j
PubMed35504416
UniProtA0A5S9I252|TATC6_HYPAT Terpene cyclase 6 (Gene Name=tatc6)

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