Structure of PDB 1pee Chain A Binding Site BS01

Receptor Information
>1pee Chain A (length=180) Species: 13249 (Rhodnius prolixus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDCSTNISPKQGLDKAKYFSGKWYVTHFLDKDPQVTDQYCSSFTPRESDG
TVKEALYHYNANKKTSFYNIGEGKLESSGLQYTAKYKTVDKKKAVLKEAD
EKNSYTLTVLEADDSSALVHICLREGSKDLGDLYTVLTHQKDAEPSAKVK
SAVTQAGLQLSQFVGTKDLGCQYDDQFTSL
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 chain1pee Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pee Ligand-induced Heme Ruffling and Bent NO Geometry in Ultra-High-Resolution Structures of Nitrophorin 4
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F27 Y38 S40 L55 H57 Y85 Y104 I120 L122 L132
Binding residue
(residue number reindexed from 1)		F28 Y39 S41 L56 H58 Y86 Y105 I121 L123 L133
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
GO:0051381 histamine binding
GO:0070026 nitric oxide binding
Biological Process
GO:0042311 vasodilation
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1pee, PDBe:1pee, PDBj:1pee
PDBsum1pee
PubMed
UniProtQ26241|NP2_RHOPR Nitrophorin-2

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