Structure of PDB 8wvf Chain B Binding Site BS01

Receptor Information
>8wvf Chain B (length=468) Species: 324833 (Streptomyces lasalocidi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRSAVVLGGGMAGMLVSSMLARHVGSVTVIDRDAFPAGPDLRKGVPQARH
AHILWSGGARIVEELLPGTTDRLLGAGAHRIGIPDGQVSYTAYGWQHRFP
EAQFMIACSRALLDWTVREETLREERIALVEKTEVLALLGDAGRVTGVRV
RDQESGEEREVPADLVVDTMGRGSPMKRLLAELGLPAPEEEFVDSGMVYA
TRLFRAPEAAATNFPLVSVHADHRAGRPGCNAVLMPIEDGRWIVTVSGTR
GGEPPADDEGFARFARDGVRHPLVGELIAKAQPLTSVERSRSTVNRRLHY
DRLATWPEGLVVLGDAVAAFNPVYGHGMSAAAHSVLALRSQLGQRAFQPG
LARAAQRAIAVAVDDAWVLATSHDIGYPGCRTQTRDPRLTRHAGERQRVT
DLVGLTATRNQVVNRAAVALNTLSAGMASMQDPAVMAAVRRGPEVPAPTE
PPLRPDEVARLVSGAGVT
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 chain8wvf Chain B Residue 701 [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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PDB8wvf Simultaneous Improvement in the Thermostability and Catalytic Activity of Epoxidase Lsd18 for the Synthesis of Lasalocid A
Resolution3.757 Å
Binding residue
(original residue number in PDB)		G29 A31 D50 R51 R61 G63 Q66 H69 H71 I72 R129 M189 G190 P194 D334 P341 G344 G346 M347
Binding residue
(residue number reindexed from 1)		G10 A12 D31 R32 R42 G44 Q47 H50 H52 I53 R110 M170 G171 P175 D315 P322 G325 G327 M328
Annotation score4
Enzymatic activity
Enzyme Commision number 1.14.13.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0071949 FAD binding
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8wvf, PDBe:8wvf, PDBj:8wvf
PDBsum8wvf
PubMed38069118
UniProtB5M9L6|LSD18_STRLS Putative epoxidase LasC (Gene Name=lsd18)

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