Structure of PDB 5wgs Chain A

Receptor sequence

>5wgsA (length=664) Species: 78605 (Malbranchea aurantiaca)

PTPKYTFTERAAAGNLSDAEILNSNNPTGSELPDESDVVVGGAGIHGLIY
ALHASKYKPNNLKISVIEKNTRPGYKIGESTLPIFYTWCKLHGISAAYLL
RLFGLKDGLCFYFLDRENQGQYTDFCSVGAPGLVLASLQIERPMSELLFT
ILAQRNGVNVYHGREVDFKSTVVQGGGQGNKIAVSRGKYDSTPKTIDSAL
FVDATGRFRQFCSKKAPRHRFDGWNCNAFWGYFTAPKDESKIPFDLYEGD
FTNHLCFPEGWVWVIRLPSWEGSPIANLMDMVTYILECADAGVPGDELPS
SEELARMFGLKFQWVTSIGFAVRNDVKYPEDLSAYGTREAEQKFNYFVQK
YELLQQFMSNFELIENLYGPGTTWFIRKTLAYQSPVVSGPGWLAIGDACG
FTNPLYSPGINVGMSTSTWAAQLSHPIVEIGKSAPADAAESSIRKLLVPY
DDYCKSLVPALEQMNRFNYVCYRDTRLGPQVACLWQFFAGIERYLSDVNI
ETFAHYAIKWVWGAMVPEYQQVAQKCIEHIETVPLDERLPDAMVDELLAF
SNRIKSAAVAADDFSLRWDAILRSFDRSLNFVEGKTSRDIYTRQCSGCGA
WLQLRPDWKKCHSCGLLGTEPQTAVTFDPPLTAEEEALLYAAWNTAPKYD
PSKELKLPTPTRPA

3D structure

• PDB: 5wgs Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
• Chain: A
• Resolution: 2.34 Å

Enzymatic activity

• Enzyme Commision number: 1.14.-.-

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	FAD	A	G44 G46 H48 E70 K71 K78 I79 G80 S82 R144 E167 V168 T207 D399 F403 P406 S409 G411 I412	G42 G44 H46 E68 K69 K76 I77 G78 S80 R142 E165 V166 T205 D397 F401 P404 S407 G409 I410
BS02	ZN	A	C597 C600 C613 C616	C595 C598 C611 C614
BS03	PM7	A	P85 V130 G131 A132 F489 E494 W645	P83 V128 G129 A130 F487 E492 W643

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

External links

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