Structure of PDB 8jrl Chain A Binding Site BS01

Receptor Information
>8jrl Chain A (length=392) Species: 68180 (Streptomyces blastmyceticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLSYPFNEAVALDVDPLYAKLRAEEPVVRVSCPFGEDAWLVTSHADMKTI
LADPRFSRALAAEHDESRLTPLPIHTSILGMDSPDHTRLRRLLAKVFTMR
RVELLRPRIEQEADRLIDALIAEGPPGDLMEGFAVPFAGTVVCDLLGVPF
EDREQFRGWLDAFSATTVMTEEEIEADTERLHGYIAQLMVRRRAEPQDDL
ISAMVKASDEEEKLSEKELVELASVLLIAGHETVSSQLIDSLHVLFTHPE
QLRLLKDRPELMPGTVEELMRFVPLISHVTFARYATEDVELSGTLVRAGE
SVLPAIPSANRDESVFENADRFDLTREHNPHLGFGYGIHRCLGAPLARLE
MQVALDSLLRRLPELRCAVPAESLEWKDGMQVRSLLELPVLW
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 chain8jrl Chain A Residue 401 [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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PDB8jrl Regulation of P450 TleB catalytic flow for the synthesis of sulfur-containing indole alkaloids by substrate structure-directed strategy. and protein engineering.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		I84 L85 H92 R96 A235 T239 Q243 T286 R289 G339 F340 H345 C347 L348 G349 A353
Binding residue
(residue number reindexed from 1)		I78 L79 H86 R90 A229 T233 Q237 T280 R283 G333 F334 H339 C341 L342 G343 A347
Annotation score4
Enzymatic activity
Enzyme Commision number ?
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

View graph for
Molecular Function
External links
PDB RCSB:8jrl, PDBe:8jrl, PDBj:8jrl
PDBsum8jrl
PubMed
UniProtA0A077KEB8

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