Structure of PDB 8acs Chain A Binding Site BS01

Receptor Information
>8acs Chain A (length=598) Species: 368607 (Janthinobacterium svalbardensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNPHDLAVAGILEQLEGCLRASDSTGAAQLFEPDGYWRDLVLFTWNLKTL
EGREQIAAMLAAQLGAVQPVSIRIADGEHAVEAGGVLQSWITVETNVARG
VGFIRIRDGKIWTLLTTMSELKGFEEAKGGRRPMGAEHGARTDRSSWLEQ
REQEAKELGYARQPYCVIIGGGQGGIALGARLRQLNVPTIIIEKNARPGD
SWRKRYKSLCLHDPVWYDHMPYIPFPDNWPVFTPKDKVGDWLEMYTKVME
LNYWGSTSCESASFDAASGEWTVQVLRDGQPVTLKPKQLVLATGMSGKAN
MPKFKGMDVFQGEQQHSSQHPGPDAYAGKKVVVVGANNSAHDICAALWEA
GVDVTMVQRSSTHIVKSDSLMDLALGDLYSERALAAGMTTNKADLTFASI
PYKILANFQKPVFKAIRERDADFYARLEERGFMLDFGDDDSGLFMKYLRR
GSGYYIDVGASELVAEGKIKLKSGVGVQELKSHSIVLSDGTELPADLVVY
ATGYGSMNGWAADLISPEVANKVGKVWGLGSATTKDPGPWEGEQRNMWKP
TQQQALWFHGGNLHQSRHYSQYLSLQLKARMEGLNTPVYGQQEVHHLS
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 chain8acs Chain A 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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PDB8acs A Cold-Active Flavin-Dependent Monooxygenase from Janthinobacterium svalbardensis Unlocks Applications of Baeyer-Villiger Monooxygenases at Low Temperature.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G174 G176 Q177 E197 K198 N199 W206 R209 L213 L215 H216 D217 S262 C263 T297 G298 N566 L567
Binding residue
(residue number reindexed from 1)		G170 G172 Q173 E193 K194 N195 W202 R205 L209 L211 H212 D213 S258 C259 T293 G294 N562 L563
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:8acs, PDBe:8acs, PDBj:8acs
PDBsum8acs
PubMed36970468
UniProtA0A290WZ30

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