Structure of PDB 7etk Chain A Binding Site BS03

Receptor Information
>7etk Chain A (length=284) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPQLQRLAADADVDRMCRLLEEDGAFILKGLLPFDVVESFNRELDVQMAI
PPPKGERLLADKYPPHFKYVPNVATTCPTFRNTVLINPVIHAICEAYFQR
TGDYWLSAAFLREIESGMPAQPFHRDDATHPLMHYQPLEAPPVSLSVIFP
LTEFTEENGATEVILGSHRWTEVGTPERDQAVLATMDPGDVLIVRQRVVH
AGGGNRTTAGKPRRVVLAYFNSVQLTPFETYRTMPREMVESMTVLGQRML
GWRTMKPSDPNIVGINLIDDKRLENVLQLKAADS
Ligand information
Ligand ID4Q1
InChIInChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1
InChIKeyWEIYXEFMCIRZHC-MWGWWEMPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2c(c1)n(CC=C(C)C)c3[C@H](C=C(C)C)N4C(=O)[C@@H]5CCCN5C(=O)[C@]4(O)[C@@H](O)c23
CACTVS 3.385COc1ccc2c(c1)n(CC=C(C)C)c3[CH](C=C(C)C)N4C(=O)[CH]5CCCN5C(=O)[C]4(O)[CH](O)c23
ACDLabs 12.01COc1ccc2c(c1)n(c5c2C(C4(C(=O)N3CCCC3C(N4C5\C=C(/C)C)=O)O)O)C\C=C(\C)C
OpenEye OEToolkits 1.9.2CC(=CCn1c2cc(ccc2c3c1C(N4C(=O)C5CCCN5C(=O)C4(C3O)O)C=C(C)C)OC)C
OpenEye OEToolkits 1.9.2CC(=CCn1c2cc(ccc2c3c1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4([C@H]3O)O)C=C(C)C)OC)C
FormulaC27 H33 N3 O5
Namefumitremorgen B;
(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a- octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
ChEMBLCHEMBL3885413
DrugBank
ZINCZINC000015219777
PDB chain7etk Chain A Residue 407 [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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PDB7etk Structural Insight into the Catalytic Mechanism of the Endoperoxide Synthase FtmOx1.
Resolution1.22027 Å
Binding residue
(original residue number in PDB)		Y68 F72 Y74 F115 R117 Q126 P127 H129 A133 F233
Binding residue
(residue number reindexed from 1)		Y63 F67 Y69 F110 R112 Q121 P122 H124 A128 F228
Annotation score5
Enzymatic activity
Enzyme Commision number 1.14.11.38: verruculogen synthase.
Gene Ontology
Molecular Function
GO:0051213 dioxygenase activity
Biological Process
GO:1902181 verruculogen biosynthetic process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7etk, PDBe:7etk, PDBj:7etk
PDBsum7etk
PubMed34796596
UniProtQ4WAW9|FTMF_ASPFU Verruculogen synthase (Gene Name=ftmOx1)

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