Structure of PDB 8gu0 Chain A Binding Site BS01

Receptor Information
>8gu0 Chain A (length=448) Species: 2587399 (Floropilus chiversii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSIPKSCEVLVAGGGPAGSYAASALAREGVDVVLLEADKHPRYHIGESML
PSIRPLLRFIDLEETFEKHGFQKKLGAAFKLTAKREGYTDFVAAHGPNGY
SWNVVRSESDELLFKHAAKSGALTFQGVKVDSLEFEPYDSDFPSGGKVAN
PGRPVAARWSAKDGRSGTISFQYLVDATGRAGITSTKYLKNRKFNEGLKN
LAIWGYYKGARPWAEGTPRENQPYFEGMRDGAGWCWTIPLHNGTVSVGAV
LRSDLFFADVTNAMIMAECMKLCPTIKELLEPAELVSDIKQATDYSYSAS
AYAGPYFRIVGDAGCFIDPFFSSGHHLAMAGALAAAVSIRASMKGDCSEY
EASNWHARKVDEGYTLFLLVVMAALKQIRMQEEPVLSDIDDDGFDRAFQF
LKPVIQGSGSAEIVKRFTKKEVSEAIDFAVLALGFMPRLEHGHLGLNR
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain8gu0 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8gu0 Further Characterization of Fungal Halogenase RadH and Its Homologs.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		G13 P16 E36 A37 H44 I45 G46 S48 R106 V130 T178 D301 D319 P326 G331 H332
Binding residue
(residue number reindexed from 1)		G13 P16 E36 A37 H44 I45 G46 S48 R106 V130 T178 D294 D312 P319 G324 H325
Annotation score4
Enzymatic activity
Enzyme Commision number 1.14.14.-
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8gu0, PDBe:8gu0, PDBj:8gu0
PDBsum8gu0
PubMed37509117
UniProtC5H881|RADH_FLOCH Flavin-dependent halogenase radH (Gene Name=radH)

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