Structure of PDB 7oud Chain AAA Binding Site BS01

Receptor Information
>7oud Chain AAA (length=527) Species: 195040 (Streptomyces sp. JP95) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTRVLIVGGSLVGLSTAVFLAHHDVPVTLVERHPGTSIHPRAVGYYPRTA
ELLATVGVEAPAKAAASGFEKHRTRAGVESLAGEVLFSKEELADLTPSSL
LLLPQDRLEPILRARAEELGAELRFGAELRSFTQDADGVSAVVRDADGGE
SVVRADYLVAADGPRSTVREALGIGREGRGVLSRHVSIAFGADFAAVLGE
RRYSVVHVQNDRVTGILVHDDTLTEGTLIVGYDPEKGEGLDDFTDARCAE
LVSAAIGSDDVAVTIRSRFPWDMAELVADAFVSDRVLVAGDAAHQIPPTG
GYGANTGIADAFNLSWKLAHVLAGTAGRALLDTYDEERRPVGLYTARQGS
LQLAVRSRTATEEQREAAHDAMRVTMGQAYPSGAFVADAGADPLPLTSDP
RTLRGEPGTRAPYVVLERDGAPLSTLDLFGDGFVLLVGADGGSWAEAAGE
AAAGLGVGIAFHRVAPDAGEGRPVDVHGRWAEAYGVGAAGAVLVRPDGIV
AWRSRDGMPGGAGGRALTAALRTVLAR
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 chain7oud Chain AAA 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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PDB7oud Catalytic Control of Spiroketal Formation in Rubromycin Polyketide Biosynthesis.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V11 G12 S14 V16 E35 R36 H37 R45 Q115 L139 D172 G173 W281 G300 D301 P308
Binding residue
(residue number reindexed from 1)		V7 G8 S10 V12 E31 R32 H33 R41 Q105 L129 D162 G163 W271 G290 D291 P298
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
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:0071949 FAD binding
Biological Process
GO:0006744 ubiquinone biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7oud, PDBe:7oud, PDBj:7oud
PDBsum7oud
PubMed34652045
UniProtQ8KSX7

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