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Receptor Information

>5wgw 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

MB5

InChI

InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(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

DXPVAKSJZFQGSS-DQLDELGASA-N

SMILES

Software	SMILES
CACTVS 3.385	CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c6ccc(Cl)cc6[nH]c15)NC4=O
OpenEye OEToolkits 2.0.6	CC1(c2c(c3ccc(cc3[nH]2)Cl)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C
OpenEye OEToolkits 2.0.6	CC1(c2c(c3ccc(cc3[nH]2)Cl)CC45C1CC6(CCCN6C4)C(=O)N5)C
CACTVS 3.385	CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6ccc(Cl)cc6[nH]c15)NC4=O
ACDLabs 12.01	N2C(=O)C61CCCN1CC23C(C(c5c(C3)c4c(cc(cc4)Cl)n5)(C)C)C6

Formula

C21 H24 Cl N3 O

Name

(5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one;
malbrancheamide B

PDB chain

5wgw Chain A Residue 714 [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	5wgw Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
Resolution	2.092 Å
Binding residue (original residue number in PDB)	P85 G131 A132 F489 I493 E494 W514 L641 W645
Binding residue (residue number reindexed from 1)	P83 G129 A130 F487 I491 E492 W512 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:5wgw, PDBe:5wgw, PDBj:5wgw
PDBsum	5wgw
PubMed	28777910
UniProt	L0E155\|MALA_MALAU Flavin-dependent halogenase malA (Gene Name=malA)

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Structure of PDB 5wgw Chain A Binding Site BS03