Structure of PDB 1jip Chain A Binding Site BS02

Receptor Information
>1jip Chain A (length=403) Species: 1836 (Saccharopolyspora erythraea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTVPDLESDSFHVDWYRTYAELRETAPVTPVRFLGQDAWLVTGYDEAKAA
LSDLRLSSDPKKKYPGVEVEFPAYLGFPEDVRNYFATNMGTSDPPTHTRL
RKLVSQEFTVRRVEAMRPRVEQITAELLDEVGDSGVVDIVDRFAHPLPIK
VICELLGVDEKYRGEFGRWSSEILVMDPERAEQRGQAAREVVNFILDLVE
RRRTEPGDDLLSALIRVQDDDDGRLSADELTSIALVLLLAGFESSVSLIG
IGTYLLLTHPDQLALVRRDPSALPNAVEEILRYIAPPETTTRFAAEEVEI
GGVAIPQYSTVLVANGAANRDPKQFPDPHRFDVTRDTRGHLSFGQGIHFC
MGRPLAKLEGEVALRALFGRFPALSLGIDADDVVWRRSLLLRGIDHLPVR
LDG
Ligand information
Ligand IDKTN
InChIInChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m0/s1
InChIKeyXMAYWYJOQHXEEK-JYFHCDHNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N1CCN(CC1)c2ccc(OC[CH]3CO[C](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2
CACTVS 3.341CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2
OpenEye OEToolkits 1.5.0CC(=O)N1CCN(CC1)c2ccc(cc2)OC[C@H]3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl
OpenEye OEToolkits 1.5.0CC(=O)N1CCN(CC1)c2ccc(cc2)OCC3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl
ACDLabs 10.04O=C(N5CCN(c4ccc(OCC1OC(OC1)(c2ccc(Cl)cc2Cl)Cn3cncc3)cc4)CC5)C
FormulaC26 H28 Cl2 N4 O4
NameCIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZINE;
KETOCONAZOLE
ChEMBLCHEMBL319160
DrugBank
ZINCZINC000003872994
PDB chain1jip Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jip Ketoconazole-induced conformational changes in the active site of cytochrome P450eryF.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F72 A74 G91 V237 L240 T292 L391
Binding residue
(residue number reindexed from 1)		F71 A73 G90 V236 L239 T291 L390
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V176 A241 E244 S245 S246 C351 M352 G353 E360 L392
Catalytic site (residue number reindexed from 1) V175 A240 E243 S244 S245 C350 M351 G352 E359 L391
Enzyme Commision number 1.14.15.35: 6-deoxyerythronolide B hydroxylase.
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:1901115 erythromycin biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jip, PDBe:1jip, PDBj:1jip
PDBsum1jip
PubMed11469860
UniProtQ00441|CPXJ_SACEN 6-deoxyerythronolide B hydroxylase (Gene Name=eryF)

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