Structure of PDB 3el3 Chain A Binding Site BS02

Receptor Information
>3el3 Chain A (length=417) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REPPVAGGGVPLLGHGWRLARDPLAFMSQLRDHGDVVRIKLGPKTVYAVT
NPELTGALALNPDYHIAGPLWESLEGLLGKEGVATANGPLHRRQRRTIQP
AFRLDAIPAYGPIMEEEAHALTERWQPGKTVDATSESFRVAVRVAARCLL
RGQYMDERAERLCVALATVFRGLPANRRFNDALADLHLLVDEIIAERRAS
GQKPDDLLTALLEAGEQEIHDQVVAILTPGSETIASTIMWLLQALADHPE
HADRIRDEVEAVTGGRPVAFEDVRKLRHTGNVIVEAMRLRPAVWVLTRRA
VAESELGGYRIPAGADIIYSPYAIQRDPKSYDDNLEFDPDRWLPERAANV
PKYAMKPFSAGKRKCPSDHFSMAQLTLITAALATKYRFEQVAGSNDAVRV
GITLRPHDLLVRPVARH
Ligand information
Ligand IDEL3
InChIInChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m0/s1
InChIKeyCYLSPJUZBPWJGC-ITDIGPHOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]1CCC2=C(C([C@H]3CC[C@@]12C3)(C)C)C
OpenEye OEToolkits 1.5.0CC1CCC2=C(C(C3CCC12C3)(C)C)C
CACTVS 3.341C[CH]1CCC2=C(C)C(C)(C)[CH]3CC[C]12C3
CACTVS 3.341C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3
ACDLabs 10.04C3(=C1CCC(C12CCC(C2)C3(C)C)C)C
FormulaC15 H24
Name(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene;
2,2,3,7R-tetramethyl-1R,8S-tricyclo-[6.2.1.0(4,8)]undec-3-en
ChEMBL
DrugBank
ZINCZINC000030730502
PDB chain3el3 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3el3 Crystal structure of albaflavenone monooxygenase containing a moonlighting terpene synthase active site
Resolution3.3 Å
Binding residue
(original residue number in PDB)		W92 P274 V338 I447
Binding residue
(residue number reindexed from 1)		W71 P229 V293 I402
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T278 F403 C410
Catalytic site (residue number reindexed from 1) T233 F358 C365
Enzyme Commision number 1.14.15.39: epi-isozizaene 5-monooxygenase.
4.2.3.47: beta-farnesene synthase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0010333 terpene synthase activity
GO:0010334 sesquiterpene synthase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016829 lyase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0042181 ketone biosynthetic process
GO:0051762 sesquiterpene biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3el3, PDBe:3el3, PDBj:3el3
PDBsum3el3
PubMed19858213
UniProtQ9K498|EIZFM_STRCO Bifunctional albaflavenone monooxygenase/terpene synthase (Gene Name=SCO5223)

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