Structure of PDB 4umz Chain B Binding Site BS02

Receptor Information
>4umz Chain B (length=395) Species: 54571 (Streptomyces venezuelae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGNEVWLVVGYDRAR
AVLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFT
MRRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLG
VPEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGED
LLSALVRTSDEDGSRLTSEELLGMAHILLVAGHETTVNLIANGMYALLSH
PDQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAG
DTVLVVLADAHRTPERFPDPHRFDIRRDTAGHLAFGHGIHFCIGAPLARL
EARIAVRALLERCPDLALDVSPGELVWYPNPMIRGLKALPIRWRR
Ligand information
Ligand IDXJO
InChIInChI=1S/C27H39NO5/c1-8-24-17(2)13-14-23(29)18(3)15-19(4)25(20(5)26(30)32-24)33-27(31)22-12-10-9-11-21(22)16-28(6)7/h9-14,17-20,24-25H,8,15-16H2,1-7H3/b14-13+/t17-,18-,19+,20-,24-,25+/m1/s1
InChIKeyMOCRSXQIFXBPAF-JBTKYFGMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccccc2CN(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
ACDLabs 12.01O=C2OC(C(C=CC(=O)C(CC(C)C(OC(=O)c1ccccc1CN(C)C)C2C)C)C)CC
CACTVS 3.385CC[CH]1OC(=O)[CH](C)[CH](OC(=O)c2ccccc2CN(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]1C
OpenEye OEToolkits 1.7.6CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC(=O)c2ccccc2CN(C)C)C)C)C
OpenEye OEToolkits 1.7.6CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)c2ccccc2CN(C)C)C)C)C
FormulaC27 H39 N O5
Name(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate
ChEMBL
DrugBank
ZINCZINC000230583898
PDB chain4umz 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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PDB4umz Recognition of Synthetic Substrates by P450 Pikc
Resolution2.32 Å
Binding residue
(original residue number in PDB)		E85 L88 N89 E94 V242 T247
Binding residue
(residue number reindexed from 1)		E73 L76 N77 E82 V230 T235
Annotation score2
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) D11 P35 F168 A231 E234 T235 T236 V278 C342 I343 G344 E351 I383
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:4umz, PDBe:4umz, PDBj:4umz
PDBsum4umz
PubMed
UniProtO87605|PIKC_STRVZ Cytochrome P450 monooxygenase PikC (Gene Name=pikC)

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