Structure of PDB 1u17 Chain A Binding Site BS01

Receptor Information
>1u17 Chain A (length=185) Species: 13249 (Rhodnius prolixus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKCTKNALAQTGFNKDKYFNGDVWYVTDYLDLEPDDVPKRYCAALAAGTA
SGKLKEALYCYDPKTQDTFYDVSELQEESPGKYTANFKKVEKNGNVKVDV
TSGNYYTFTVMYADDSSALIHTCLHKGNKDLGDLYAVLNRNKDTNAGDKV
KGAVTAASLKFSDFISTKDNKCEYDNVSLKSLLTK
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 chain1u17 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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PDB1u17 1.7 A Crystal structure of H60C mutant of Nitrophorin I. Heme complexed with two molecules imidazole
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y29 Y41 L58 F69 D71 F87 K89 Y106 I120 T122 L124 K126
Binding residue
(residue number reindexed from 1)		Y29 Y41 L58 F69 D71 F87 K89 Y106 I120 T122 L124 K126
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:1u17, PDBe:1u17, PDBj:1u17
PDBsum1u17
PubMed
UniProtQ26239|NP1_RHOPR Nitrophorin-1

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