Structure of PDB 5wgr Chain A Binding Site BS03

Receptor Information
>5wgr 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
RLFGLKDGLCFYFLDRENQGQYTDFCSVGAPGLVLASLQIERPMSELLFT
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 chain5wgr Chain A Residue 711 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5wgr Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
Resolution2.362 Å
Binding residue
(original residue number in PDB)		P85 G131 A132 F489 I493 E494 I573 L641
Binding residue
(residue number reindexed from 1)		P83 G129 A130 F487 I491 E492 I571 L639
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5wgr, PDBe:5wgr, PDBj:5wgr
PDBsum5wgr
PubMed28777910
UniProtL0E155|MALA_MALAU Flavin-dependent halogenase malA (Gene Name=malA)

[Back to BioLiP]