Structure of PDB 5ncv Chain B Binding Site BS01
Receptor Information
>5ncv Chain B (length=104) Species:
559292
(Saccharomyces cerevisiae S288C) [
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AGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGRHSGQAEGYSYT
DANIKKNVLWDENNMSEYLTNPKKYIPGTKMAFGGLKKEKDRNDLITYLK
KATE
Ligand information
Ligand ID
HEC
InChI
InChI=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-;
InChIKey
HXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=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 1.5.0
CC=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 3.341
C\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 3.341
CC=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
Formula
C34 H34 Fe N4 O4
Name
HEME C
ChEMBL
DrugBank
ZINC
PDB chain
5ncv Chain B Residue 201 [
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Receptor-Ligand Complex Structure
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PDB
5ncv
Phosphonated Calixarene as a ""Molecular Glue"" for Protein Crystallization
Resolution
1.5 Å
Binding residue
(original residue number in PDB)
R13 C14 C17 H18 G29 P30 I35 S40 Y46 Y48 T49 N52 M64 Y67 L68 T78 K79 M80
Binding residue
(residue number reindexed from 1)
R14 C15 C18 H19 G30 P31 I36 S41 Y47 Y49 T50 N53 M65 Y68 L69 T79 K80 M81
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0005515
protein binding
GO:0009055
electron transfer activity
GO:0020037
heme binding
GO:0046872
metal ion binding
GO:1901612
cardiolipin binding
Biological Process
GO:0006122
mitochondrial electron transport, ubiquinol to cytochrome c
GO:0006123
mitochondrial electron transport, cytochrome c to oxygen
Cellular Component
GO:0005739
mitochondrion
GO:0005758
mitochondrial intermembrane space
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:5ncv
,
PDBe:5ncv
,
PDBj:5ncv
PDBsum
5ncv
PubMed
UniProt
P00044
|CYC1_YEAST Cytochrome c isoform 1 (Gene Name=CYC1)
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