Structure of PDB 1e8e Chain A Binding Site BS01

Receptor Information
>1e8e Chain A (length=124) Species: 17 (Methylophilus methylotrophus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVTNAEKLVYKYTNIAHSANPMYEAPSITDGKIFFNRKFKTPSGKEAACA
SCHTNNPANVGKNIVTGKEIPPLAPRVNTKRFTDIDKVEDEFTKHCNDIL
GADCSPSEKANFIAYLLTETKPTK
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 chain1e8e Chain A Residue 125 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e8e Solution Structure of Methylophilus Methylotrophus Cytochrome C": Insights Into the Structural Basis of Haem-Ligand Detachment
ResolutionN/A
Binding residue
(original residue number in PDB)		C49 C52 H53 N63 I70 L73 F92 H95 I99 F112
Binding residue
(residue number reindexed from 1)		C49 C52 H53 N63 I70 L73 F92 H95 I99 F112
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0008150 biological_process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1e8e, PDBe:1e8e, PDBj:1e8e
PDBsum1e8e
PubMed11327772
UniProtQ9RQB9|CYCA_METME Cytochrome c'' (Gene Name=cycA)

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