Structure of PDB 5wgw Chain A Binding Site BS02

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 information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain5wgw Chain A Residue 706 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wgw Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
Resolution2.092 Å
Binding residue
(original residue number in PDB)		C597 C600 C613 C616
Binding residue
(residue number reindexed from 1)		C595 C598 C611 C614
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5wgw, PDBe:5wgw, PDBj:5wgw
PDBsum5wgw
PubMed28777910
UniProtL0E155|MALA_MALAU Flavin-dependent halogenase malA (Gene Name=malA)

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