Structure of PDB 2whw Chain B Binding Site BS02

Receptor Information
>2whw Chain B (length=393) Species: 54571 (Streptomyces venezuelae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGNEVWLVVGYDRARA
VLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFTM
RRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLGV
PEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGEDL
LSALVRTSDEDGSRLTSEELLGMAHILLVAGHETTVNLIANGMYALLSHP
DQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAGD
TVLVVLADAHRTPERFPDPHRFDIRRDTAGHLAFGHGIHFCIGAPLARLE
ARIAVRALLERCPDLALDVSPGELVWYPNPMIRGLKALPIRWR
Ligand information
Ligand ID1D4
InChIInChI=1S/C21H41NO3/c1-17-16-19(22(2)3)20(23)21(24-17)25-18-14-12-10-8-6-4-5-7-9-11-13-15-18/h17-21,23H,4-16H2,1-3H3/t17-,19+,20-,21+/m1/s1
InChIKeyLWQXCAWVTFBYID-PMXSJFBMSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(C1CCCCCCCCCCCC1)C2OC(CC(N(C)C)C2O)C
CACTVS 3.352C[C@@H]1C[C@@H]([C@@H](O)[C@@H](O1)OC2CCCCCCCCCCCC2)N(C)C
OpenEye OEToolkits 1.6.1C[C@@H]1C[C@@H]([C@H]([C@@H](O1)OC2CCCCCCCCCCCC2)O)N(C)C
OpenEye OEToolkits 1.6.1CC1CC(C(C(O1)OC2CCCCCCCCCCCC2)O)N(C)C
CACTVS 3.352C[CH]1C[CH]([CH](O)[CH](O1)OC2CCCCCCCCCCCC2)N(C)C
FormulaC21 H41 N O3
NameCYCLOTRIDECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSIDE
ChEMBL
DrugBank
ZINCZINC000058660870
PDB chain2whw Chain B Residue 1410 [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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PDB2whw Selective Oxidation of Carbolide C-H Bonds by an Engineered Macrolide P450 Mono-Oxygenase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E94 V242 T294
Binding residue
(residue number reindexed from 1)		E81 V229 T281
Annotation score1
Binding affinityMOAD: Kd=218uM
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) D10 P34 F167 A230 E233 T234 T235 V277 C341 I342 G343 E350 I382
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:2whw, PDBe:2whw, PDBj:2whw
PDBsum2whw
PubMed19833867
UniProtO87605|PIKC_STRVZ Cytochrome P450 monooxygenase PikC (Gene Name=pikC)

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