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Receptor Information

>5wgz 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 ID

IM7

InChI

InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1

InChIKey

OLTNNHBFPVARTE-DQLDELGASA-N

SMILES

Software	SMILES
CACTVS 3.385	CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6cc(Cl)ccc6[nH]c15)NC4=O
CACTVS 3.385	CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c6cc(Cl)ccc6[nH]c15)NC4=O
OpenEye OEToolkits 2.0.6	CC1(c2c(c3cc(ccc3[nH]2)Cl)CC45C1CC6(CCCN6C4)C(=O)N5)C
OpenEye OEToolkits 2.0.6	CC1(c2c(c3cc(ccc3[nH]2)Cl)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C
ACDLabs 12.01	N1C63CN2C(C1=O)(CCC2)CC6C(c5c(C3)c4c(ccc(c4)Cl)n5)(C)C

Formula

C21 H24 Cl N3 O

Name

(5aS,12aS,13aS)-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one;
isomalbrancheamide B

PDB chain

5wgz Chain A Residue 715 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5wgz Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
Resolution	2.041 Å
Binding residue (original residue number in PDB)	P85 S129 G131 A132 F489 I493 E494 I573 L641 W645
Binding residue (residue number reindexed from 1)	P83 S127 G129 A130 F487 I491 E492 I571 L639 W643
Annotation score	3

Enzyme Commision number

1.14.-.-

	Molecular Function
GO:0003824	catalytic activity
GO:0004497	monooxygenase activity
GO:0140907	flavin-dependent halogenase activity

	Biological Process
GO:0044550	secondary metabolite biosynthetic process

PDB	RCSB:5wgz, PDBe:5wgz, PDBj:5wgz
PDBsum	5wgz
PubMed	28777910
UniProt	L0E155\|MALA_MALAU Flavin-dependent halogenase malA (Gene Name=malA)

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Structure of PDB 5wgz Chain A Binding Site BS03