Structure of PDB 7w5i Chain A Binding Site BS01

Receptor Information
>7w5i Chain A (length=339) Species: 63577 (Trichoderma atroviride) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGERREIIRRALNKKILVPNILELMPAWPSEFQPNIDEVNVEIDEWLKTV
NVAKEKKLKHRARGNYTLLAGIYYPHCRKEKMLALSQFLYWIFFWDDEID
DREGTILCCAETNKCINDCLGPEPNYTPPPGSRGTVEMLYPILRDLRAGL
SPVSTMRLKQELHDYVNGVKNQHLPNPWDHFQMRVDDVGVIPSITQNEYA
MDFTLPDWIRRHEAMEEIVLQCTKLTILLNEILSLQKEFRVSQLENLCLL
FMNTYDMSIEQSIHKVLGLLKDHYKICIEAEARLPWSTTDEKLNNNIREY
IRGCQRLATGTACWSYNCERYFKLSQLNDQQELLLDLSR
Ligand information
Ligand IDFPP
InChIInChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
InChIKeyVWFJDQUYCIWHTN-YFVJMOTDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(OC/C=C(/CC\C=C(/C)CC\C=C(/C)C)C)(OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC(=CCC/C(=C/CC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)/C)/C)C
CACTVS 3.341CC(C)=CCCC(/C)=C/CCC(/C)=C/CO[P@](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C
FormulaC15 H28 O7 P2
NameFARNESYL DIPHOSPHATE
ChEMBLCHEMBL69330
DrugBankDB07780
ZINCZINC000012494625
PDB chain7w5i 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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PDB7w5i Structural insights into the cyclization of unusual brasilane-type sesquiterpenes.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		Y105 F125 R230 V236 N276 S280 E284 T357 R366 Y367
Binding residue
(residue number reindexed from 1)		Y73 F93 R184 V190 N230 S234 E238 T311 R320 Y321
Annotation score5
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:7w5i, PDBe:7w5i, PDBj:7w5i
PDBsum7w5i
PubMed35504416
UniProtA0A5S9I252|TATC6_HYPAT Terpene cyclase 6 (Gene Name=tatc6)

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