Structure of PDB 5hy5 Chain B Binding Site BS01

Receptor Information
>5hy5 Chain B (length=490) Species: 67369 (Streptomyces toxytricini) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDKVVIVGGGTAGWMTASYLKKAFGERVSVTLVESGTIGTVGVGEATFSD
IRHFFEFLDLREEEWMPACNATYKLAVRFQDWQRPGHHFYHPFEQMRSVD
GFPLTDWWLQNGPTDRFDRDCFVMASLCDAGRSPRYLNGSLQFPYAYHFE
AALLAEFLSGYSKDRGVKHVVDEVLEVKLDDRGWISHVVTKEHGDIGGDL
FVDCTGFRGVLLNQALGVPFVSYQDTLPNDSAVALQVPLDMEARGIPPYT
RATAKEAGWIWTIPLIGRIGTGYVYAKDYCSPEEAERTLREFVGPEAADV
EANHIRMRIGRSEQSWKNNCVAIGLSSGFVEPLESTGIFFIHHAIEQLVK
HFPAGDWHPQLRAGYNSAVANVMDGVREFLVLHYLGAARNDTRYWKDTKT
RAVPDALAERIERWKVQLPDSENVFPYYHGLPPYSYMAILLGTGAIGLRP
SPALALADPAAAEKEFTAIRDRARFLVDTLPSQYEYFAAM
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 chain5hy5 Chain B 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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PDB5hy5 A Structure-Guided Switch in the Regioselectivity of a Tryptophan Halogenase.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		G13 G15 A17 S40 I43 T45 V46 V48 G49 A51 V203 C233 T234 G235 W290 G353 L354 F358 P361 I367
Binding residue
(residue number reindexed from 1)		G8 G10 A12 S35 I38 T40 V41 V43 G44 A46 V174 C204 T205 G206 W261 G324 L325 F329 P332 I338
Annotation score3
Enzymatic activity
Enzyme Commision number 1.14.19.59: tryptophan 6-halogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:5hy5, PDBe:5hy5, PDBj:5hy5
PDBsum5hy5
PubMed26840773
UniProtE9P162|TRP6H_STRT5 Tryptophan 6-halogenase SttH (Gene Name=sttH)

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