Structure of PDB 8qyi Chain B Binding Site BS01

Receptor Information
>8qyi Chain B (length=396) Species: 1890 (Streptomyces antibioticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAVPAYPFSLPHALDLDPHYAELRRDEPVSRVRLPYGEGTAWLVTRMSDA
RIVLGDSRFSTAAATDPATPRMFPTPPEPDGVLAQDPPDHTRLRRLVGKA
FTARRVEEMRPRVRSLVDSLLDDMVAHGSPADLVEFLAVPFPVAVICELL
GVPLEDRDLFRTFSDAMLSSTRLTAAEIQRVQQDFMVYMDGLVAQRRDAP
TEDLLGALALATDNDDHLTKGEIVNMGVSLLIAGHETSVNQITNLVHLLL
TERKRYESLVADPALVPAAVEEMLRYTPLVSAGSFVRVATEDVELSTVTV
RAGEPCVVHFASANRDEEVFDHADELDFHRERNPHIAFGHGAHHCIGAQL
GRLELQEALSALVRRFPTLDLAEPVAGLKWKQGMLIRGLERQIVSW
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 chain8qyi Chain B Residue 501 [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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PDB8qyi OleP in complex with lithocolic acid in high salt crystallization conditions
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V93 L94 H101 R105 F112 A244 G245 T248 R298 F321 A348 F349 H354 C356 I357 G358
Binding residue
(residue number reindexed from 1)		V82 L83 H90 R94 F101 A233 G234 T237 R287 F310 A337 F338 H343 C345 I346 G347
Annotation score4
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:8qyi, PDBe:8qyi, PDBj:8qyi
PDBsum8qyi
PubMed
UniProtQ59819

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