Structure of PDB 5xgv Chain A Binding Site BS01

Receptor Information
>5xgv Chain A (length=461) Species: 295838 (Streptomyces rugosporus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDTVIIAGGGPVGLMLACELGLAGVDTVVLERHDAPREPSRGGAINATVV
ELFTQRGIMESLRDDGFEFRMAHFAHIPLAPERVPGDRAFSFAVPHAQVE
RRLEERARSLGVRVRRSTEITSVRQTPDGVQVTTGDGEVVEGAYLVGCDG
SASLVREQAGIPFPGVDPDFHGLWGDIKVEPGAPVLERIGARQYELGLCM
VAPIGPDTVRVITGEFDVPSPPADQEVGFDELRAAVARIAGVELDGVPGW
LSRWTATSRQAERYREGRILLAGDAAHTLFPLGGQALGTGIEDAVNLGWK
LAATVQGWAPPSLLDSYHEERHAAGARACASTRAQTTIMRSLARVGELRA
LLTELAGLEEVNAYLVRMVGGIDGSRLPDVPLVTAEGETSVYRLLEAGRG
VLLDLGAGLPAVRHPQVTYVRAEPTNRLDATAVLLRPDGVVAWRAPQDGL
EAALETWFGPA
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 chain5xgv Chain A Residue 501 [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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PDB5xgv Structural Insights into a Flavin-Dependent [4 + 2] Cyclase that Catalyzes trans-Decalin Formation in Pyrroindomycin Biosynthesis.
Resolution2.099 Å
Binding residue
(original residue number in PDB)		G11 P12 V13 E32 R33 H34 R42 I121 D150 G151 W175 G274 D275 P282 G285 A287 L288
Binding residue
(residue number reindexed from 1)		G10 P11 V12 E31 R32 H33 R41 I120 D149 G150 W174 G273 D274 P281 G284 A286 L287
Annotation score1
Enzymatic activity
Enzyme Commision number 5.5.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0016853 isomerase 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:5xgv, PDBe:5xgv, PDBj:5xgv
PDBsum5xgv
PubMed29657086
UniProtK7QRJ5|PYRE3_STRRG Dialkyldecalin synthase (Gene Name=pyrE3)

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