Structure of PDB 8fov Chain A Binding Site BS01

Receptor Information
>8fov Chain A (length=496) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMLKNVVVVGGGTAGWMTASYLTAAFGDRIGVTLVESKRVGSIGVGEATF
STVRHFFEYLGLEEKEWMPACNATYKLAIRFENWREPGHHFYHPFERQRV
VDGFPLTDWWLREPRSDRFDKDCFLVGTLCDDLKSPRQLNGELFEGGLTT
QFPYAYHFDATLVANYLRDYAVARGVKHVLDDVQDVALDDRGWISHVVTG
ESGNLTGDLFIDCTGFRSLLLGKALAEPFQSYQDSLPNDSAVALRVPQGL
RPCTTATAQEAGWIWTIPLFDRIGTGYVYAGDYISPEEAERTLRAFVGPA
AEHADANHIKMRIGRSNRHWVNNCVAVGLSSGFVEPLESTGIFFIQHAIE
QLVKHFPDERWDDGLRTAYNKLVNNVMDGVREFLVVHYYAAKRQDNQYWK
DAKTRPLPDGLAERLERWQTRLPDNESVFPHYHGFESYSYVCMLLGLGGL
DLKSSPALGLMDAAPARHEFKLVGEQAAELARTLPTQYEYFAQLHR
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 chain8fov Chain A 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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PDB8fov Crystallographic and thermodynamic evidence of negative cooperativity of flavin and tryptophan binding in the flavin-dependent halogenases AbeH and BorH.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		G9 G10 G11 A13 S36 V39 S41 I42 V44 G45 A47 D194 V195 C225 T226 R229 L231 G345 L346 F350 P353 G358 I359 I362
Binding residue
(residue number reindexed from 1)		G10 G11 G12 A14 S37 V40 S42 I43 V45 G46 A48 D182 V183 C213 T214 R217 L219 G328 L329 F333 P336 G341 I342 I345
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004497 monooxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:8fov, PDBe:8fov, PDBj:8fov
PDBsum8fov
PubMed37662313
UniProtF6LWA5

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