Structure of PDB 6pvf Chain A Binding Site BS01

Receptor Information
>6pvf Chain A (length=444) Species: 70095 (Penicillium fellutanum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEEVQVIIVGLGIVGLAAAIECREKGHSVHAFEKSNILKSIGDCIGLQSN
ATRIIKRWGDGAVHEALRPWIVSSKEIRIHNSSGRLIIRQDLSEVCEQPN
YLLPRSELIRVMYEHALKIGVEISLGVEVCEPSEDEEGASVVALTRDGER
QIVRGDFIICSDGVHSKMRKAIMPQPVEPRPSGYAAFRALVDTETLKGDP
EASWVFEGVEENDRFDVFFLSGAQIALQSCNKGKVFSWFCIHQDTRNLLD
VWTSPADPNEMLDLIKVWPIGQRLWSVIRHTQPQKFINYPLLNHKPLDHW
VSSHGRLILIGDAAHPLSPAAGQGASQGIEDANVLATSLSLAGRQRVSLA
LHVAERIRYARASAVQLISHRVNEGWRNQDWDAYEPNEQNIASLPLETWI
YGHDSQAYTEQEFEMVVRAVQEGEEYHATNLPDKLRVQLGIRNV
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 chain6pvf 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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PDB6pvf Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		G14 G16 I17 V18 E37 K38 I45 G46 D47 I49 R109 V133 D166 G167 W256 G315 D316 A329
Binding residue
(residue number reindexed from 1)		G10 G12 I13 V14 E33 K34 I41 G42 D43 I45 R105 V129 D162 G163 W252 G311 D312 A325
Annotation score4
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:6pvf, PDBe:6pvf, PDBj:6pvf
PDBsum6pvf
PubMed31904957
UniProtL0E4H0|PHQK_PENFE FAD-dependent monooxygenase phqK (Gene Name=phqK)

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