Structure of PDB 5m6k Chain A Binding Site BS01

Receptor Information
>5m6k 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]
PGECSVNVIPKKNLDKAKFFSGTWYVTHYLDMDPQATEKFCFSFAPRESG
GTVKEALYHFNVDSKVSFYNTGTGPLESNGAKYTAKFNTVDKKGKEIKPA
DEKYSYTVTVIEAAKQSALIHICLQEDGKDIGDLYSVLNRNKNALPNKKI
KKALNKVSLVLTKFVVTKDLDCKYDDKFLSSWQK
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 chain5m6k 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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PDB5m6k Electrostatic Tuning of the Ligand Binding Mechanism by Glu27 in Nitrophorin 7.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		V27 Y30 F41 F43 L58 H60 F69 F88 Y107 I123 L135
Binding residue
(residue number reindexed from 1)		V26 Y29 F40 F42 L57 H59 F68 F87 Y106 I122 L134
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:0033484 intracellular nitric oxide homeostasis
GO:0034776 response to histamine
GO:0042311 vasodilation
GO:0044552 vasodilation in another organism
GO:0050819 negative regulation of coagulation
GO:0070527 platelet aggregation
Cellular Component
GO:0005576 extracellular region

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Biological Process
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Cellular Component
External links
PDB RCSB:5m6k, PDBe:5m6k, PDBj:5m6k
PDBsum5m6k
PubMed30022039
UniProtQ6PQK2|NP7_RHOPR Nitrophorin-7

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