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Structure of PDB 1ike Chain A Binding Site BS01

Receptor Information
>1ike Chain A (length=184) Species: 13249 (Rhodnius prolixus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ACTKNAIAQTGFNKDKYFNGDVWYVTDYLDLEPDDVPKRYCAALAAGTAS
GKLKEALYHYDPKTQDTFYDVSELQVESLGKYTANFKKVDKNGNVKVAVT
AGNYYTFTVMYADDSSALIHTCLHKGNKDLGDLYAVLNRNKDAAAGDKVK
SAVSAATLEFSKFISTKENNCAYDNDSLKSLLTK
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 chain1ike Chain A Residue 185 [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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PDB1ike 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)		Y28 Y40 L57 H59 F68 D70 F86 K88 Y105 L123 K125 K128
Binding residue
(residue number reindexed from 1)		Y28 Y40 L57 H59 F68 D70 F86 K88 Y105 L123 K125 K128
Annotation score1
Enzymatic activity
Enzyme Commision number 1.7.6.1: nitrite dismutase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
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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Cellular Component
External links
PDB RCSB:1ike, PDBe:1ike, PDBj:1ike
PDBsum1ike
PubMed11560480
UniProtQ94734|NP4_RHOPR Nitrophorin-4

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