Structure of PDB 7au3 Chain A Binding Site BS02

Receptor Information
>7au3 Chain A (length=537) Species: 266 (Paracoccus denitrificans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFFTRWFMSTNHKDIGILYLFTAGIVGLISVCFTVYMRMELQHPGVQYMC
LEGARLIADASAECTPNGHLWNVMITYHGVLMMFFVVIPALFGGFGNYFM
PLHIGAPDMAFPRLNNLSYWMYVCGVALGVASLLAPGGNDQMGSGVGWVL
YPPLSTTEAGYSMDLAIFAVHVSGASSILGAINIITTFLNMRAPGMTLFK
VPLFAWSVFITAWLILLSLPVLAGAITMLLMDRNFGTQFFDPAGGGDPVL
YQHILWFFGHPEVYIIILPGFGIISHVISTFAKKPIFGYLPMVLAMAAIG
ILGFVVWAHHMYTAGMSLTQQAYFMLATMTIAVPTGIKVFSWIATMWGGS
IEFKTPMLWAFGFLFLFTVGGVTGVVLSQAPLDRVYHDTYYVVAHFHYVM
SLGAVFGIFAGVYYWIGKMSGRQYPEWAGQLHFWMMFIGSNLIFFPQHFL
GRQGMPRRYIDYPVEFAYWNNISSIGAYISFASFLFFIGIVFYTLFAGKR
VNVPNYWNEHADTLEWTLPSPPPEHTFETLPKREDWD
Ligand information
Ligand IDHEA
InChIInChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1
InChIKeyZGGYGTCPXNDTRV-PRYGPKJJSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)CCC(=O)O)C
CACTVS 3.370CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O
CACTVS 3.370CC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O
OpenEye OEToolkits 1.7.2Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C
ACDLabs 12.01O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C7C(C=O)=C(C8=CC1=N2[Fe](n34)(N5=6)N78)CCC(=O)O)C)C(O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C)/C=C)C
FormulaC49 H56 Fe N4 O6
NameHEME-A
ChEMBL
DrugBank
ZINC
PDB chain7au3 Chain A Residue 602 [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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PDB7au3 Cytochrome c oxidase structure in F-state
Resolution2.56 Å
Binding residue
(original residue number in PDB)		T50 R54 W87 I91 H94 G95 M98 M99 G163 W164 Y406 F412 H413 M416 I424 M452 I459 F460 R473 R474 S496 F500
Binding residue
(residue number reindexed from 1)		T34 R38 W71 I75 H78 G79 M82 M83 G147 W148 Y390 F396 H397 M400 I408 M436 I443 F444 R457 R458 S480 F484
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.9: cytochrome-c oxidase.
Gene Ontology
Molecular Function
GO:0004129 cytochrome-c oxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006119 oxidative phosphorylation
GO:0009060 aerobic respiration
GO:0015990 electron transport coupled proton transport
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0045277 respiratory chain complex IV

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7au3, PDBe:7au3, PDBj:7au3
PDBsum7au3
PubMed
UniProtP98002|COX1B_PARDE Cytochrome c oxidase subunit 1-beta (Gene Name=ctaDII)

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