Structure of PDB 5nmi Chain C Binding Site BS02

Receptor Information
>5nmi Chain C (length=372) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HPLMKIVNNAFIDLPAPSNISSWWNFGSLLGICLILQILTGLFLAMHYTS
DTTTAFSSVTHICRDVNYGWIIRYMHANGASMFFICLYMHVGRGLYYGSY
TFLETWNIGVILLLTVMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIG
TNLVEWIWGGFSVDKATLTRFFAFHFILPFIIMAIAMVHLLFLHETGSNN
PTGISSDVDKIPFHPYYTIKDILGALLLILALMLLVLFAPDLLGDPDNYT
PANPLNTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAFSILILALIPLL
HTSKQRSMMFRPLSQCLFWALVADLLTLTWIGGQPVEHPYITIGQLASVL
YFLLILVLMPTAGTIENKLLKW
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 chain5nmi Chain C Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5nmi New paradigms for understanding and step changes in treating active and chronic, persistent apicomplexan infections.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		W31 G34 L37 H97 R100 S106 W113 G116 V117 H196 N206
Binding residue
(residue number reindexed from 1)		W24 G27 L30 H90 R93 S99 W106 G109 V110 H189 N199
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H201 S205 K227 D228 E271
Catalytic site (residue number reindexed from 1) H194 S198 K220 D221 E264
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008121 ubiquinol-cytochrome-c reductase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0048039 ubiquinone binding
Biological Process
GO:0006122 mitochondrial electron transport, ubiquinol to cytochrome c
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0016020 membrane
GO:0031966 mitochondrial membrane
GO:0045275 respiratory chain complex III

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5nmi, PDBe:5nmi, PDBj:5nmi
PDBsum5nmi
PubMed27412848
UniProtP00157|CYB_BOVIN Cytochrome b (Gene Name=MT-CYB)

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