Structure of PDB 4qao Chain C Binding Site BS01

Receptor Information
>4qao Chain C (length=106) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKAGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGRHSGQAEGYS
YTDANIKKNVLWDENNMSEYLTNPAKYIPGCGMAHGGLKKEKDRNDLITY
LKKASE
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 chain4qao Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qao Understanding PDZ Affinity and Selectivity: All Residues Considered
Resolution2.103 Å
Binding residue
(original residue number in PDB)		C14 C17 H18 I35 S40 G41 Y48 T49 D50 I53 W59 M64 Y67 K73 I75
Binding residue
(residue number reindexed from 1)		C17 C20 H21 I38 S43 G44 Y51 T52 D53 I56 W62 M67 Y70 K76 I78
Annotation score4
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4qao, PDBe:4qao, PDBj:4qao
PDBsum4qao
PubMed
UniProtP00044|CYC1_YEAST Cytochrome c isoform 1 (Gene Name=CYC1)

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