Structure of PDB 2ca0 Chain B Binding Site BS02

Receptor Information
>2ca0 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]
VLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGDEVWLVVGYDRARA
VLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFTM
RRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLGV
PEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGEDL
LSALVRTSDEDGSRLTSEELLGMAHILLVAGHETTVNLIANGMYALLSHP
DQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAGD
TVLVVLADAHRTPERFPDPHRFDIRRDTAGHLAFGHGIHFCIGAPLARLE
ARIAVRALLERCPDLALDVSPGELVWYPNPMIRGLKALPIRWR
Ligand information
Ligand IDPXI
InChIInChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/b11-10+/t14-,15+,16+,17+,18-,19-,21-,22+,23+,25-/m1/s1
InChIKeyDZGHWPQKGWXOHD-OYZFACIPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[CH]1OC(=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
ACDLabs 10.04O=C2OC(CC)C(C=CC(=O)C(C)CC(C(OC1OC(CC(N(C)C)C1O)C)C2C)C)C
OpenEye OEToolkits 1.5.0CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)C
CACTVS 3.341CC[C@H]1OC(=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
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)O1)C)O[C@@H]2[C@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C
FormulaC25 H43 N O6
Name4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
ChEMBL
DrugBank
ZINCZINC000016051863
PDB chain2ca0 Chain B Residue 1408 [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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PDB2ca0 Crystal Structure of Yc-17-Bound Cytochrome P450 Pikc (Cyp107L1)
Resolution2.85 Å
Binding residue
(original residue number in PDB)		W74 E85 L93 E94 F178 M191 H238 V242 A243 E246 V290 I395
Binding residue
(residue number reindexed from 1)		W61 E72 L80 E81 F165 M178 H225 V229 A230 E233 V277 I382
Annotation score5
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:2ca0, PDBe:2ca0, PDBj:2ca0
PDBsum2ca0
PubMed
UniProtO87605|PIKC_STRVZ Cytochrome P450 monooxygenase PikC (Gene Name=pikC)

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