Structure of PDB 4xyd Chain B Binding Site BS03

Receptor Information
>4xyd Chain B (length=145) Species: 375451 (Roseobacter denitrificans OCh 114) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTSMARNIFYGGSLFFILIFVGLSVHSHRYIVTTSTDAATLTAEVEHGKH
LWEIHGCVNCHSILGEGAYFAPELGNVMTRWGVEDDPDAAFEALKGWMDA
MPTGIEGRRQMPNFGLNDEEYRALSDFLLWTNTIRNQDWPPNDAG
Ligand information
Ligand IDHEC
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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
OpenEye OEToolkits 1.5.0CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
CACTVS 3.341C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
CACTVS 3.341CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain4xyd Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xyd Structure of the Membrane-intrinsic Nitric Oxide Reductase from Roseobacter denitrificans.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		C62 C65 H66 A76 P77 L79 R85 W86 W102 R113 R114 Q115 M116 P117
Binding residue
(residue number reindexed from 1)		C57 C60 H61 A71 P72 L74 R80 W81 W97 R108 R109 Q110 M111 P112
Annotation score1
Enzymatic activity
Enzyme Commision number 1.7.2.5: nitric-oxide reductase (cytochrome c).
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0016966 nitric oxide reductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4xyd, PDBe:4xyd, PDBj:4xyd
PDBsum4xyd
PubMed27185533
UniProtQ16A03

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