Structure of PDB 3b6h Chain A Binding Site BS02

Receptor Information
>3b6h Chain A (length=469) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTRRPGEPPLDLGSIPWLGYALDFGKDAASFLTRMKEKHGDIFTILVGGR
YVTVLLDPHSYDAVVWEPRTRLDFHAYAIFLMERIFDVQLPHYSPSDEKA
RMKLTLLHRELQALTEAMYTNLHAVLLGDATEAGSGWHEMGLLDFSYSFL
LRAGYLTLYGIEALPRTHESQAQDRVHSADVFHTFRQLDRLLPKLARGSL
SVGDKDHMCSVKSRLWKLLSPARLARRAHRSKWLESYLLHLEEMGVSEEM
QARALVLQLWATQGNMGPAAFWLLLFLLKNPEALAAVRGELESILWQLPQ
KVLDSTPVLDSVLSESLRLTAAPFITREVVVDLAMPMADGREFNLRRGDR
LLLFPFLSPQRDPEIYTDPEVFKYNRFLNPDGSEKKDFYKDGKRLKNYNM
PWGAGHNHCLGRSYAVNSIKQFVFLVLVHLDLELINADVEIPEFDLSRYG
FGLMQPEHDVPVRYRIRPH
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 chain3b6h Chain A Residue 600 [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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PDB3b6h Structures of Prostacyclin Synthase and Its Complexes with Substrate Analog and Inhibitor Reveal a Ligand-specific Heme Conformation Change
Resolution1.62 Å
Binding residue
(original residue number in PDB)		T284 N287 M288 P433 W434 N439 C441 L442 G443 Y446
Binding residue
(residue number reindexed from 1)		T262 N265 M266 P401 W402 N407 C409 L410 G411 Y414
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.152: hydroperoxy icosatetraenoate dehydratase.
5.3.99.4: prostaglandin-I synthase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0008116 prostaglandin-I synthase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016829 lyase activity
GO:0016853 isomerase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0106256 hydroperoxy icosatetraenoate dehydratase activity
Biological Process
GO:0001516 prostaglandin biosynthetic process
GO:0006629 lipid metabolic process
GO:0006690 icosanoid metabolic process
GO:0019371 cyclooxygenase pathway
GO:0032088 negative regulation of NF-kappaB transcription factor activity
GO:0034356 NAD biosynthesis via nicotinamide riboside salvage pathway
GO:0035360 positive regulation of peroxisome proliferator activated receptor signaling pathway
GO:0045019 negative regulation of nitric oxide biosynthetic process
GO:0045766 positive regulation of angiogenesis
GO:0050728 negative regulation of inflammatory response
GO:0071347 cellular response to interleukin-1
GO:0071354 cellular response to interleukin-6
GO:0071456 cellular response to hypoxia
GO:0097190 apoptotic signaling pathway
GO:1900119 positive regulation of execution phase of apoptosis
Cellular Component
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005901 caveola
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3b6h, PDBe:3b6h, PDBj:3b6h
PDBsum3b6h
PubMed18032380
UniProtQ16647|PTGIS_HUMAN Prostacyclin synthase (Gene Name=PTGIS)

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