Structure of PDB 7wsb Chain E Binding Site BS02

Receptor Information
>7wsb Chain E (length=285) Species: 330879 (Aspergillus fumigatus Af293) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPQLQRLAADADVDRMCRLLEEDGAFILKGLLPFDVVESFNRELDVQMAI
PPPKGERLLADKYPPHFKYVPNVATTCPTFRNTVLINPVIHAICEAYFQR
TGDYWLSAAFLREIESGMPAQPFHRDDATHPLMHYQPLEAPPVSLSVIFP
LTEFTEENGATEVILGSHRWTEVGTPERDQAVLATMDPGDVLIVRQRVVH
AGGGNRTTAGKPRRVVLAYFNSVQLTPFETYRTMPREMVESMTVLGQRML
GWRTMKPSDPNIVGINLIDDKRLENVLQLKAADSP
Ligand information
Ligand ID4IL
InChIInChI=1S/C27H31N3O5/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/h8-10,13-14,19,21,34H,6-7,11-12H2,1-5H3/t19-,21-,27+/m0/s1
InChIKeyPKXCLEPXRNTYPU-BKCZMFJTSA-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(=O)c23
OpenEye OEToolkits 2.0.7CC(=CCn1c2cc(ccc2c3c1C(N4C(=O)C5CCCN5C(=O)C4(C3=O)O)C=C(C)C)OC)C
OpenEye OEToolkits 2.0.7CC(=CCn1c2cc(ccc2c3c1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4(C3=O)O)C=C(C)C)OC)C
CACTVS 3.385COc1ccc2c(c1)n(CC=C(C)C)c3[CH](C=C(C)C)N4C(=O)[CH]5CCCN5C(=O)[C]4(O)C(=O)c23
FormulaC27 H31 N3 O5
Name13-Oxofumitremorgin B;
(1R,12S,15S)-1-hydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-2,14,20-trione
ChEMBL
DrugBank
ZINCZINC000238730909
PDB chain7wsb Chain E Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wsb Dissecting the Mechanism of the Nonheme Iron Endoperoxidase FtmOx1 Using Substrate Analogues.
Resolution2.87 Å
Binding residue
(original residue number in PDB)		F72 R117 Q126 H129 A133 Y224
Binding residue
(residue number reindexed from 1)		F67 R112 Q121 H124 A128 Y219
Annotation score3
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:7wsb, PDBe:7wsb, PDBj:7wsb
PDBsum7wsb
PubMed35911443
UniProtQ4WAW9|FTMF_ASPFU Verruculogen synthase (Gene Name=ftmOx1)

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