Structure of PDB 4bf4 Chain C Binding Site BS02

Receptor Information
>4bf4 Chain C (length=396) Species: 54571 (Streptomyces venezuelae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPPVLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGNEVWLVVGYDR
ARAVLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVARE
FTMRRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISEL
LGVPEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDG
EDLLSALVRTSDEDGSRLTSEELLGMAHILLVAGHETTVNLIANGMYALL
SHPDQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIP
AGDTVLVVLADAHRTPERFPDPHRFDIRRDTAGHLAFGHGIHFCIGAPLA
RLEARIAVRALLERCPDLALDVSPGELVWYPNPMIRGLKALPIRWR
Ligand information
Ligand ID17Q
InChIInChI=1S/C19H39NO/c1-20(2)17-13-10-14-18-21-19-15-11-8-6-4-3-5-7-9-12-16-19/h19H,3-18H2,1-2H3
InChIKeyIWMFMRACOCTPPO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CN(C)CCCCCOC1CCCCCCCCCCC1
ACDLabs 12.01O(CCCCCN(C)C)C1CCCCCCCCCCC1
FormulaC19 H39 N O
Name1.7.6 5-cyclododecyloxy-N,N-dimethyl-pentan-1-amine
ChEMBL
DrugBank
ZINCZINC000098207926
PDB chain4bf4 Chain C Residue 1410 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bf4 Recognition of Synthetic Substrates by P450 Pikc
Resolution2.7 Å
Binding residue
(original residue number in PDB)		E85 N89 L93 E94 A243 V290 T294
Binding residue
(residue number reindexed from 1)		E75 N79 L83 E84 A233 V280 T284
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D23 P47 F180 A243 E246 T247 T248 V290 C354 I355 G356 E363 I395
Catalytic site (residue number reindexed from 1) D13 P37 F170 A233 E236 T237 T238 V280 C344 I345 G346 E353 I385
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
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Biological Process
External links
PDB RCSB:4bf4, PDBe:4bf4, PDBj:4bf4
PDBsum4bf4
PubMed
UniProtO87605|PIKC_STRVZ Cytochrome P450 monooxygenase PikC (Gene Name=pikC)

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