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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 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	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)	W421 H507 I510
Binding residue (residue number reindexed from 1)	W419 H505 I508
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 BS04