Structure of PDB 2iag Chain B Binding Site BS01

Receptor Information

>2iag Chain B (length=468) 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
QARALVLQLWATQGNMGPAAFWLLLFLLKNPEALAAVRGELESILWPQKV
LDSTPVLDSVLSESLRLTAAPFITREVVVDLAMPMADGREFNLRRGDRLL
LFPFLSPQRDPEIYTDPEVFKYNRFLNPDGSEKKDFYKDGKRLKNYNMPW
GAGHNHCLGRSYAVNSIKQFVFLVLVHLDLELINADVEIPEFDLSRYGFG
LMQPEHDVPVRYRIRPHH

Ligand information

Ligand ID

HEM

InChI

InChI=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-;

InChIKey

KABFMIBPWCXCRK-RGGAHWMASA-L

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c2n3c(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 3.385	CC1=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 12.01	C=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

Formula

C34 H32 Fe N4 O4

Name

PROTOPORPHYRIN IX CONTAINING FE;
HEME

PDB chain

2iag Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2iag Crystal Structure of the Human Prostacyclin Synthase
Resolution	2.15 Å
Binding residue (original residue number in PDB)	K121 L128 T284 N287 M288 P355 P433 W434 N439 C441 L442 G443 Y446 A447
Binding residue (residue number reindexed from 1)	K99 L106 T262 N265 M266 P321 P399 W400 N405 C407 L408 G409 Y412 A413
Annotation score	1

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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Cellular Component

External links

PDB	RCSB:2iag, PDBe:2iag, PDBj:2iag
PDBsum	2iag
PubMed	17020766
UniProt	Q16647\|PTGIS_HUMAN Prostacyclin synthase (Gene Name=PTGIS)

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