Structure of PDB 6xi0 Chain C Binding Site BS02

Receptor Information
>6xi0 Chain C (length=423) Species: 272942 (Rhodobacter capsulatus SB 1003) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGIPHDHYEPKTGIEKWLHDRLPIVGLVYDTIMIPTPKNLNWWWIWGIVL
AFTLVLQIVTGIVLAMHYTPHVDLAFASVEHIMRDVNGGWAMRYIHANGA
SLFFLAVYIHIFRGLYYGSYKAPREITWIVGMVIYLLMMGTAFMGYVLPW
GQMSFWGATVITGLFGAIPGIGPSIQAWLLGGPAVDNATLNRFFSLHYLL
PFVIAALVAIHIWAFHTTGNNNPTGVEVRRTAEKDTLPFWPYFVIKDLFA
LALVLLGFFAVVAYMPNYLGHPDNYVQANPLSTPAHIVPEWYFLPFYAIL
RAFAADVWVVILVDGLTFGIVDAKFFGVIAMFGAIAVMALAPWLDTSKVR
SGAYRPKFRMWFWFLVLDFVVLTWVGAMPTEYPYDWISLIASTYWFAYFL
VILPLLGATEKPEPIPASIEEDF
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 chain6xi0 Chain C Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xi0 Cryo-EM structures of engineered active bc 1 -cbb 3 type CIII 2 CIV super-complexes and electronic communication between the complexes.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		G48 L51 F104 H111 I112 R114 R125 G132 M133 H212 F216 N221 N222
Binding residue
(residue number reindexed from 1)		G47 L50 F103 H110 I111 R113 R124 G131 M132 H211 F215 N220 N221
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H217 N221 K251 D252 E295
Catalytic site (residue number reindexed from 1) H216 N220 K246 D247 E290
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008121 ubiquinol-cytochrome-c reductase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0045275 respiratory chain complex III

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6xi0, PDBe:6xi0, PDBj:6xi0
PDBsum6xi0
PubMed33568648
UniProtD5ANZ3|CYB_RHOCB Cytochrome b (Gene Name=petB)

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