Structure of PDB 4mc3 Chain A Binding Site BS01

Receptor Information
>4mc3 Chain A (length=287) Species: 452652 (Kitasatospora setae KM-6054) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FEIPDFYVPFPLECNPHLEEASRAMWEWIDANGLAPTERARDRMRRTGAD
LSGAYVWPRADLDTLTIGLKWIALTFRIDDQILPARMTAIDELRGTLHGL
SPTARALGALWQETALGRPATWCDAFIGHFEAFLQTYTTEAGLNAHGAGL
RLDDYLDRRMYSVGMPWLWDLDELRLPIFLPGSVRTCGPMNKLRRAGALH
IALVNDVFSVYQHNAVTIIREAQGCSLQEAVDQVAVLVEAQLHTVLQARQ
ELLEELDRQALPSRAREAAVDYAANVAANLSGQLVWH
Ligand information
Ligand ID28U
InChIInChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1
InChIKeyFQTLCLSUCSAZDY-GOFCXVBSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)=CCCC(C)=CCC[C](C)(O)C=C
OpenEye OEToolkits 1.7.6CC(=CCCC(=CCCC(C)(C=C)O)C)C
OpenEye OEToolkits 1.7.6CC(=CCCC(=CCC[C@](C)(C=C)O)C)C
ACDLabs 12.01OC(/C=C)(CC/C=C(/CC/C=C(\C)C)C)C
CACTVS 3.385CC(C)=CCCC(/C)=C/CC[C@@](C)(O)C=C
FormulaC15 H26 O
Name(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol;
trans-Nerolidol
ChEMBL
DrugBank
ZINCZINC000002040970
PDB chain4mc3 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mc3 Hedycaryol synthase in complex with nerolidol reveals terpene cyclase mechanism.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S55 V179
Binding residue
(residue number reindexed from 1)		S52 V163
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T78 F79 D82 N160 R175 S178 N221 S225 W309 H310
Catalytic site (residue number reindexed from 1) T75 F76 D79 N144 R159 S162 N205 S209 W286 H287
Enzyme Commision number 4.2.3.187: (2Z,6E)-hedycaryol synthase.
Gene Ontology
Molecular Function
GO:0010333 terpene synthase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0016114 terpenoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4mc3, PDBe:4mc3, PDBj:4mc3
PDBsum4mc3
PubMed24399794
UniProtE4MYY0|HCS_KITSK (2Z,6E)-hedycaryol synthase (Gene Name=KSE_00200t)

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