Structure of PDB 1pkf Chain A Binding Site BS01

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 IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain1pkf Chain A Residue 440 [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)		L95 F96 H103 R107 I251 A254 G255 T258 T305 R307 A357 Y358 H363 C365 P366 G367
Binding residue
(residue number reindexed from 1)		L82 F83 H90 R94 I238 A241 G242 T245 T292 R294 A344 Y345 H350 C352 P353 G354
Annotation score1
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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