Structure of PDB 7w5h Chain A Binding Site BS01

Receptor Information
>7w5h Chain A (length=343) Species: 63577 (Trichoderma atroviride) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLSGERREIIRRALNKKILVPNILELMPAWPSEFQPNIDEVNVEIDEWLK
TVNVAKEKKLKHRARGNYTLLAGIYYPHCRKEKMLALSQFLYWIFFWDDE
IDDREGTILCCAETNKCINDCLGPEPNYTPPPGSRGTVEMLYPILRDLRA
GLSPVSTMRLKQELHDYVNGVKNQQDHLPNPWDHFQMRVDDVGVIPSITQ
NEYAMDFTLPDWIRRHEAMEEIVLQCTKLTILLNEILSLQKEFRVSQLEN
LCLLFMNTYDMSIEQSIHKVLGLLKDHYKICIEAEARLPWSTTDEKLNNN
IREYIRGCQRLATGTACWSYNCERYFKLSQLNDQQELLLDLSR
Ligand information
Ligand IDFPS
InChIInChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
InChIKeyMYMLCRQRXFRQGP-YFVJMOTDSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(OP(=O)(O)O)SC/C=C(/CC/C=C(\C)CC\C=C(/C)C)C
OpenEye OEToolkits 1.7.5CC(=CCC/C(=C/CC/C(=C/CS[P@@](=O)(O)OP(=O)(O)O)/C)/C)C
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O[P](O)(O)=O
CACTVS 3.385CC(C)=CCC/C(C)=C/CCC(/C)=C/CS[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.5CC(=CCCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C)C
FormulaC15 H28 O6 P2 S
NameS-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHYDROGEN THIODIPHOSPHATE;
FARNESYL THIOPYROPHOSPHATE
ChEMBL
DrugBankDB04695
ZINCZINC000012504468
PDB chain7w5h 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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PDB7w5h Structural insights into the cyclization of unusual brasilane-type sesquiterpenes.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y105 D128 N276 S280 E284 T357 R366 Y367
Binding residue
(residue number reindexed from 1)		Y75 D98 N234 S238 E242 T315 R324 Y325
Annotation score2
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:7w5h, PDBe:7w5h, PDBj:7w5h
PDBsum7w5h
PubMed35504416
UniProtA0A5S9I252|TATC6_HYPAT Terpene cyclase 6 (Gene Name=tatc6)

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