Structure of PDB 5wgv Chain A Binding Site BS04

Receptor Information
>5wgv Chain A (length=664) Species: 78605 (Malbranchea aurantiaca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTPKYTFTERAAAGNLSDAEILNSNNPTGSELPDESDVVVGGAGIHGLIY
ALHASKYKPNNLKISVIEKNTRPGYKIGESTLPIFYTWCKLHGISAAYLL
RLFGLKDGLSFYFLDRENQGQYTDFSSVGAPGLVLASLQIERPMSELLFT
ILAQRNGVNVYHGREVDFKSTVVQGGGQGNKIAVSRGKYDSTPKTIDSAL
FVDATGRFRQFCSKKAPRHRFDGWNCNAFWGYFTAPKDESKIPFDLYEGD
HTNHLCFPEGWVWVIRLPSWEGSPIANLMDMVTYILECADAGVPGDELPS
SEELARMFGLKFQWVTSIGFAVRNDVKYPEDLSAYGTREAEQKFNYFVQK
YELLQQFMSNFELIENLYGPGTTWFIRKTLAYQSPVVSGPGWLAIGDACG
FTNPLYSPGINVGMSTSTWAAQLSHPIVEIGKSAPADAAESSIRKLLVPY
DDYCKSLVPALEQMNRFNYVCYRDTRLGPQVACLWQFFAGIERYLSDVNI
ETFAHYAIKWVWGAMVPEYQQVAQKCIEHIETVPLDERLPDAMVDELLAF
SNRIKSAAVAADDFSLRWDAILRSFDRSLNFVEGKTSRDIYTRQCSGCGA
WLQLRPDWKKCHSCGLLGTEPQTAVTFDPPLTAEEEALLYAAWNTAPKYD
PSKELKLPTPTRPA
Ligand information
Ligand IDPM7
InChIInChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20+,21-/m0/s1
InChIKeyLBTZXCFDJFHPMI-DQLDELGASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c1[nH]c6ccccc56)NC4=O
ACDLabs 12.01N2C(=O)C61CCCN1CC23C(C(c5c(C3)c4c(cccc4)n5)(C)C)C6
CACTVS 3.385CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c1[nH]c6ccccc56)NC4=O
OpenEye OEToolkits 2.0.6CC1(c2c(c3ccccc3[nH]2)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C
OpenEye OEToolkits 2.0.6CC1(c2c(c3ccccc3[nH]2)CC45C1CC6(CCCN6C4)C(=O)N5)C
FormulaC21 H25 N3 O
Name(5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one;
premalbrancheamide E
ChEMBLCHEMBL461324
DrugBank
ZINCZINC000040392159
PDB chain5wgv Chain A Residue 713 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wgv Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W421 H507
Binding residue
(residue number reindexed from 1)		W419 H505
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.-.-
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004497 monooxygenase activity
GO:0140907 flavin-dependent halogenase activity
Biological Process
GO:0044550 secondary metabolite biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5wgv, PDBe:5wgv, PDBj:5wgv
PDBsum5wgv
PubMed28777910
UniProtL0E155|MALA_MALAU Flavin-dependent halogenase malA (Gene Name=malA)

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