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Structure of PDB 8gue Chain B Binding Site BS02

Receptor Information
>8gue Chain B (length=392) Species: 54571 (Streptomyces venezuelae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGDEVWLVVGYDRARA
VLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFTM
RRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLGV
PEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGEDL
LSALVRTSDEDGSRLTSEELLGMAtILLVAGHETTVNLIANGMYALLSHP
DQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAGD
TVLVVLADAHRTPERFPDPHRFDIRRDTAGHLAFGHGIHFCIGAPLARLE
ARIAVRALLERCPDLALDVSPGELVWYPNPMIRGLKALPIRW
Ligand information
Ligand IDNRB
InChIInChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,25-26,28,32H,10,13-14H2,1-9H3/b12-11+/t15-,16-,17+,18+,19-,20-,21-,23-,25-,26+,28-/m1/s1
InChIKeyOXFYAOOMMKGGAI-ZMIJTAGNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]1C
OpenEye OEToolkits 1.5.0CCC1C(C=CC(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)C
OpenEye OEToolkits 1.5.0CC[C@@H]1[C@@H](\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]2[C@@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C
CACTVS 3.341CC[C@H]1OC(=O)[C@H](C)C(=O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
ACDLabs 10.04O=C2C(C(OC1OC(CC(N(C)C)C1O)C)C(C)CC(C(=O)C=CC(C)C(OC(=O)C2C)CC)C)C
FormulaC28 H47 N O7
NameNARBOMYCIN
ChEMBL
DrugBank
ZINCZINC000016051866
PDB chain8gue Chain B Residue 502 [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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PDB8gue Unnatural activities and mechanistic insights of cytochrome P450 PikC gained from site-specific mutagenesis by non-canonical amino acids.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W74 E85 X238 V242 T247 N392 I395
Binding residue
(residue number reindexed from 1)		W61 E72 X225 V229 T234 N379 I382
Annotation score5
Enzymatic activity
Enzyme Commision number 1.14.15.33: pikromycin synthase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0033068 macrolide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8gue, PDBe:8gue, PDBj:8gue
PDBsum8gue
PubMed36966128
UniProtO87605|PIKC_STRVZ Cytochrome P450 monooxygenase PikC (Gene Name=pikC)

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