Structure of PDB 1y5i Chain C Binding Site BS01

Receptor Information
>1y5i Chain C (length=217) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQFLNMFFFDIYPYIAGAVFLIGSWLRYDYGQYTWRAASSQMLDRKGMNL
ASNLFHIGILGIFVGHFFGMLTLPIEVAQKMAMFAGGASGVLCLIGGVLL
LKRRLFSPRVRATTTGADILILSLLVIQCALGLLTIPFSAQHMDGSEMMK
LVGWAQSVVTFHGGASQHLDGVAFIFRLHLVLGMTLFLLFPFSRLIHIWS
VPVEYLTRKYQLVRARH
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 chain1y5i Chain C Residue 806 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1y5i Structural and Biochemical Characterization of a Quinol Binding Site of Escherichia coli Nitrate Reductase A
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S39 Q41 M48 F55 H56 I59 R112 R202 H205 I206
Binding residue
(residue number reindexed from 1)		S39 Q41 M48 F55 H56 I59 R104 R194 H197 I198
Annotation score1
Enzymatic activity
Enzyme Commision number 1.7.5.1: nitrate reductase (quinone).
Gene Ontology
Molecular Function
GO:0008940 nitrate reductase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0160182 nitrate reductase (quinone) activity
Biological Process
GO:0009061 anaerobic respiration
GO:0019645 anaerobic electron transport chain
GO:0042126 nitrate metabolic process
GO:0042128 nitrate assimilation
Cellular Component
GO:0005886 plasma membrane
GO:0009325 nitrate reductase complex
GO:0016020 membrane
GO:0044799 NarGHI complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1y5i, PDBe:1y5i, PDBj:1y5i
PDBsum1y5i
PubMed15615728
UniProtP11350|NARI_ECOLI Respiratory nitrate reductase 1 gamma chain (Gene Name=narI)

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