Structure of PDB 5djq Chain I Binding Site BS04

Receptor Information
>5djq Chain I (length=303) Species: 316 (Stutzerimonas stutzeri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSTFWSGYIALLTLGTIVALFWLIFATRKGESAGTTDQTMGHAFDGIEEY
DNPLPRWWFLLFIGTLVFGILYLVLYPGLGNWKGVLPGYEGGWTQEKQWE
REVAQADEKYGPIFAKYAAMSVEEVAQDPQAVKMGARLFANYCSICHGSD
AKGSLGFPNLADQDWRWGGDAASIKTSILNGRIAAMPAWGQAIGEEGVKN
VAAFVRKDLAGLPLPEGTDADLSAGKNVYAQTCAVCHGQGGEGMAALGAP
KLNSAAGWIYGSSLGQLQQTIRHGRNGQMPAQQQYLGDDKVHLLAAYVYS
LSQ
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 chain5djq Chain I Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5djq The structure of cbb3 cytochrome oxidase provides insights into proton pumping.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y142 C143 C146 H147 F157 P158 W165 R166 W167 S177 I178 A184 G277 Q278 M279 P280 Q282
Binding residue
(residue number reindexed from 1)		Y142 C143 C146 H147 F157 P158 W165 R166 W167 S177 I178 A184 G277 Q278 M279 P280 Q282
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006119 oxidative phosphorylation
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0070069 cytochrome complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5djq, PDBe:5djq, PDBj:5djq
PDBsum5djq
PubMed20576851
UniProtD9IA45|CCOP1_STUST Cbb3-type cytochrome c oxidase subunit CcoP1 (Gene Name=ccoP1)

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