Structure of PDB 8odw Chain B Binding Site BS01

Receptor Information
>8odw Chain B (length=569) Species: 1445505 (Gynuella sunshinyii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRICIIGAGPAGLVMAKSLLEEGHEPVIYETESVLGGIWNYNSTRFQNSA
DTSFFSDFPADTTDGFFLGVDQVRAYLQAYASRFDIHQYIHYNSKIIAVT
EHGDQWKVDIGQQQTRYFDGVAMCHGRYKHPFIPTIPGLDQFQGEVLHSG
QYYDNRIFAGKRVLVIGNGVSGMDIAEEASHVASAVFWSMRLRLVLPRMV
GYLPNDFISPANLLISKDNSIIMERLKNSMPEYYECYQKSGLFPSLEDFR
ANPFVHINDGVIQRVAEGAIQTHVEDIERFTGRGCIFSASGTHIENIDMV
VLCTGYDNSQVKQFSMRDDFAMGLFYRQNPSLVNTYGLQNVGTTGTLPYL
EMVARWYAQIISGNYTLDAEELNHRAGEGEIVVAPLANVIMGLKLGLLPD
PKTEFQAFWRCLNYPSFPPMYRLRGPHADPQAQSVLSRSVQRSLIQQGEH
DSQLQTVKHRLLAGLGEEVMQALLARQEISQEEYLQAQRCGENAIVLSWD
TQVIRPVELMSQTLKLDVGQITADRHLSDYGFSSVTLTAFSRKITDEYNI
RLQPFVFLEYTTLKALTDF
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 chain8odw Chain B 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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PDB8odw Modular Oxime Formation by a trans-AT Polyketide Synthase.
Resolution3.07 Å
Binding residue
(original residue number in PDB)		I18 P22 A23 Y41 E42 T43 G49 I50 W51 T65 F67 Q68 K116 I117 H149 G150 Y365 G374 T375
Binding residue
(residue number reindexed from 1)		I6 P10 A11 Y29 E30 T31 G37 I38 W39 T44 F46 Q47 K95 I96 H125 G126 Y336 G345 T346
Annotation score2
Enzymatic activity
Enzyme Commision number 2.3.1.39: [acyl-carrier-protein] S-malonyltransferase.
Gene Ontology
Molecular Function
GO:0004499 N,N-dimethylaniline monooxygenase activity
GO:0031177 phosphopantetheine binding
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:8odw, PDBe:8odw, PDBj:8odw
PDBsum8odw
PubMed37216334
UniProtA0A0C5VQJ2

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