Structure of PDB 3b98 Chain A Binding Site BS01

Receptor Information
>3b98 Chain A (length=446) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTRRRNEPPLDKGMIPWLGHALEFGKDAAKFLTRMKEKHGDIFTVRAAGL
YITVLLDSNCYDAVLSDVASLDQTSYAQVLMKRIFNMILPSHNPESEKKR
AEMHFQGASLTQLSNSMQNNLRLLMTPSEMGLKTSEWKKDGLFNLCYSLL
FKTGYLTVFGAENNNSAALTQIYEEFRRFDKLLPKLARTTVNKEEKQIAS
AAREKLWKWLTPSGLDRKPREQSWLGSYVKQLQDEGIDAEMQRRAMLLQL
WVTQGNAGPAAFWVMGYLLTHPEALRAVREEIQNTPVFDSVLWETLRLTA
AALITRDVTQDKKICLSNGQEYHLRRGDRLCVFPFISPQMDPQIHQQPEM
FQFDRFLNADRTEKKDFFKNGARVKYPSVPWGTEDNLCPGRHFAVHAIKE
LVFTILTRFDVELCDKNATVPLVDPSRYGFGILQPAGDLEIRYRIR
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 chain3b98 Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3b98 Structures of Prostacyclin Synthase and Its Complexes with Substrate Analog and Inhibitor Reveal a Ligand-specific Heme Conformation Change
Resolution2.08 Å
Binding residue
(original residue number in PDB)		K119 V273 T274 N277 W414 C421 P422 G423 F426 A427
Binding residue
(residue number reindexed from 1)		K98 V252 T253 N256 W381 C388 P389 G390 F393 A394
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: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
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
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:3b98, PDBe:3b98, PDBj:3b98
PDBsum3b98
PubMed18032380
UniProtF1RE08|PTGIS_DANRE Prostacyclin synthase (Gene Name=ptgis)

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