Structure of PDB 5awv Chain D Binding Site BS01

Receptor Information
>5awv Chain D (length=498) Species: 93944 (Nonomuraea gerenzanensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CLPPAGPVKVTPDDPRYLNLKLRGANSRFNGEPDYIHLVGSTQQVADAVE
ETVRTGKRVAVRSGGHCFEDFVDNPDVKVIIDMSLLTEIAYDPSMNAFLI
EPGNTLSEVYEKLYLGWNVTIPGGVCGGVGVGGHICGGGYGPLSRQFGSV
VDYLYAVEVVVVNKQGKARVIVATRERDDPHHDLWWAHTGGGGGNFGVVT
KYWMRVPEDVGRNPERLLPKPPATLLTSTVTFDWAGMTEAAFSRLLRNHG
EWYERNSGPDSPYTGLWSQLMIGNEVPGMGESGFMMPIQVDATRPDARRL
LDAHIEAVIDGVPPAEVPEPIEQRWLASTPGRGGRGPASKTKAGYLRKRL
TDRQIQAVYENMTHMDGIDYGAVWLIGYGGKVNTVDPAATALPQRDAILK
VNYITGWANPGNEAKHLTWVRKLYADVYAETGGVPVPNDVSDGAYINYPD
SDLADPGLNTSGVPWHDLYYKGNHPRLRKVKAAYDPRNHFHHALSIRP
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 chain5awv Chain D 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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PDB5awv Interception of teicoplanin oxidation intermediates yields new antimicrobial scaffolds.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		V86 R87 S88 G89 G90 H91 C92 F96 G149 C151 V154 G155 G157 G158 H159 Y165 G218 G219 V223 V224 Y470 N472
Binding residue
(residue number reindexed from 1)		V61 R62 S63 G64 G65 H66 C67 F71 G124 C126 V129 G130 G132 G133 H134 Y140 G193 G194 V198 V199 Y445 N447
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
GO:0016746 acyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:5awv, PDBe:5awv, PDBj:5awv
PDBsum5awv
PubMed21478878
UniProtQ7WZ62

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