Structure of PDB 5de9 Chain B Binding Site BS01

Receptor Information
>5de9 Chain B (length=402) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TISQAVPPVRDWPAVDLPGSDFDPVLTELMREGPVTRISLPNGEGWAWLV
TRHDDVRLVTNDPRFGREAVMDRQVTRLAPHFRPARGAVGFLDPPDHTRL
RRSVAAAFTARGVERVRERSRGMLDELVDAMLRAGPPADLTEAVLSPFPI
AVICELMGVPATDRHSMHTWTQLILSSSHGAEVSERAKNEMNAYFSDLIG
LRSDSAGEDVTSLLGAAVGRDEITLSEAVGLAVLLQIGGEAVTNNSGQMF
HLLLSRPELAERLRSEPEIRPRAIDELLRWIPHRNAVGLSRIALEDVEIK
GVRIRAGDAVYVSYLAANRDPEVFPDPDRIDFERSPNPHVSFGFGPHYCP
GGMLARLESELLVDAVLDRVPGLKLAVAPEDVPFKKGALIRGPEALPVTW
HH
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 chain5de9 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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PDB5de9 The role of Ile87 of CYP158A2 in oxidative coupling reaction.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		R71 V93 R105 L239 G242 A245 V246 N249 H287 R295 Y318 S345 F346 H351 C353 P354
Binding residue
(residue number reindexed from 1)		R67 V89 R101 L235 G238 A241 V242 N245 H283 R291 Y314 S341 F342 H347 C349 P350
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S180 G242 E244 A245 V246 N289 C353 P354 G355 E362 I394
Catalytic site (residue number reindexed from 1) S176 G238 E240 A241 V242 N285 C349 P350 G351 E358 I390
Enzyme Commision number 1.14.19.69: biflaviolin synthase.
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:0042440 pigment metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5de9, PDBe:5de9, PDBj:5de9
PDBsum5de9
PubMed22203090
UniProtQ9FCA6|C1582_STRCO Biflaviolin synthase CYP158A2 (Gene Name=cyp158a2)

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