Structure of PDB 1z8q Chain A Binding Site BS01

Receptor Information
>1z8q 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
RRRTEPGDDLLSALIRVQDDDDGRLSADELTSIALVLLLAGFETSVSLIG
IGTYLLLTHPDQLALVRRDPSALPNAVEEILRYIAPPETTTRFAAEEVEI
GGVAIPQYSTVLVANGAANRDPKQFPDPHRFDVTRDTRGHLSFGQGIHFC
MGRPLAKLEGEVALRALFGRFPALSLGIDADDVVWRRSLLLRGIDHLPVR
LDG
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 chain1z8q Chain A Residue 410 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1z8q Crystal structures of the ferrous dioxygen complex of wild-type cytochrome P450eryF and its mutants, A245S and A245T: investigation of the proton transfer system in P450eryF.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M90 G91 H98 R102 F109 G242 T245 P288 R293 S343 F344 H349 C351 G353 A357
Binding residue
(residue number reindexed from 1)		M89 G90 H97 R101 F108 G241 T244 P287 R292 S342 F343 H348 C350 G352 A356
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V176 A241 E244 T245 S246 C351 M352 G353 E360 L392
Catalytic site (residue number reindexed from 1) V175 A240 E243 T244 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:1z8q, PDBe:1z8q, PDBj:1z8q
PDBsum1z8q
PubMed15824115
UniProtQ00441|CPXJ_SACEN 6-deoxyerythronolide B hydroxylase (Gene Name=eryF)

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