Structure of PDB 1pkf Chain A Binding Site BS02

Receptor Information
>1pkf Chain A (length=403) Species: 56 (Sorangium cellulosum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFDFKPFAPGYAEDPFPAIERLREATPIFYWDEGRSWVLTRYHDVSAVFR
DERFAVSREEWESSAEYSSAIPELSDMKKYGLFGLPPEDHARVRKLVNPS
FTSRAIDLLRAEIQRTVDQLLDARSGQEEFDVVRDYAEGIPMRAISALLK
VPAECDEKFRRFGSATARALGVGLVPRVDEETKTLVASVTEGLALLHGVL
DERRRNPLENDVLTMLLQAEADGSRLSTKELVALVGAIIAAGTDTTIYLI
AFAVLNLLRSPEALELVKAEPGLMRNALDEVLRFENILRIGTVRFARQDL
EYCGASIKKGEMVFLLIPSALRDGTVFSRPDVFDVRRDTSASLAYGRGPH
VCPGVSLARLEAEIAVGTIFRRFPEMKLKETPVFGYHPAFRNIESLNVIL
KPS
Ligand information
Ligand IDEPD
InChIInChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1
InChIKeyXOZIUKBZLSUILX-GIQCAXHBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5Cc1nc(cs1)/C=C(\C)/[C@@H]2C/C=C(\CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O2)O)(C)C)C)O)C)/C
ACDLabs 10.04O=C1C(C)C(O)C(C)CCCC(=CCC(OC(=O)CC(O)C1(C)C)/C(=C/c2nc(sc2)C)C)C
OpenEye OEToolkits 1.7.5Cc1nc(cs1)C=C(C)C2CC=C(CCCC(C(C(C(=O)C(C(CC(=O)O2)O)(C)C)C)O)C)C
CACTVS 3.385C[CH]1CCCC(=CC[CH](OC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[CH]1O)C(C)=Cc2csc(C)n2)C
CACTVS 3.385C[C@H]1CCCC(=C\C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(C)=C\c2csc(C)n2)/C
FormulaC27 H41 N O5 S
NameEPOTHILONE D
ChEMBLCHEMBL96172
DrugBankDB01873
ZINCZINC000003951739
PDB chain1pkf Chain A Residue 450 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pkf Crystal Structures of Epothilone D-bound, Epothilone B-bound, and Substrate-free Forms of Cytochrome P450epoK
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F96 A180 L183 G184 A254 G304 T305 A402 F403
Binding residue
(residue number reindexed from 1)		F83 A167 L170 G171 A241 G291 T292 A389 F390
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R181 A254 D257 T258 T259 C365 P366 G367 E374 F403
Catalytic site (residue number reindexed from 1) R168 A241 D244 T245 T246 C352 P353 G354 E361 F390
Enzyme Commision number 1.14.15.-
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:0050814 epothilone biosynthetic process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1pkf, PDBe:1pkf, PDBj:1pkf
PDBsum1pkf
PubMed12933799
UniProtQ9KIZ4|C167_SORCE Epothilone C/D epoxidase (Gene Name=cyp167A1)

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