Structure of PDB 8odw Chain B Binding Site BS02

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 IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain8odw Chain B Residue 702 [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)		Q68 Y152 G191 N192 G193 V194 S195 R215 R218 C328 T329 V370 T375
Binding residue
(residue number reindexed from 1)		Q47 Y128 G167 N168 G169 V170 S171 R191 R193 C303 T304 V341 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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