Structure of PDB 3b99 Chain A Binding Site BS01

Receptor Information
>3b99 Chain A (length=445) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRTRRRNEPPLDKGMIPWLGHALEFGKDAAKFLTRMKEKHGDIFTVRAAG
LYITVLLDSNCYDAVLSDVASLDQTSYAQVLMKRIFNMILPSHNPESEKK
RAEMHFQGASLTQLSNSMQNNLRLLMTPSEMGLKTSEWKKDGLFNLCYSL
LFKTGYLTVFGAENNNSAALTQIYEEFRRFDKLLPKLARTTVNKEEKQIA
SAAREKLWKWLTPSGLDRKPREQSWLGSYVKQLQDEGIDAEMQRRAMLLQ
LWVTQGNAGPAAFWVMGYLLTHPEALRAVREEIQNTPVFDSVLWETLRLT
AAALITRDVTQDKKICLSNGQEYHLRRGDRLCVFPFISPQMDPQIHQQPE
MFQFDRFLNATEKKDFFKNGARVKYPSVPWGTEDNLCPGRHFAVHAIKEL
VFTILTRFDVELCDKNATVPLVDPSRYGFGILQPAGDLEIRYRIR
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 chain3b99 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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PDB3b99 Structures of Prostacyclin Synthase and Its Complexes with Substrate Analog and Inhibitor Reveal a Ligand-specific Heme Conformation Change
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q94 K119 F126 V273 T274 N277 R339 P413 W414 G415 N419 C421 P422 G423 I465
Binding residue
(residue number reindexed from 1)		Q74 K99 F106 V253 T254 N257 R307 P379 W380 G381 N385 C387 P388 G389 I431
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:3b99, PDBe:3b99, PDBj:3b99
PDBsum3b99
PubMed18032380
UniProtF1RE08|PTGIS_DANRE Prostacyclin synthase (Gene Name=ptgis)

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