Structure of PDB 8hcr Chain R Binding Site BS02

Receptor Information
>8hcr Chain R (length=552) Species: 33892 (Mycobacterium tuberculosis variant bovis BCG) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELEAIRPYPARTGPKGSLVYKLITTTDHKMIGIMYCVACISFFFIGGLLA
LLMRTELAAPGLQFLSNEQFNQLFTMHGTIMLLFYATPIVFGFANLVLPL
QIGAPDVAFPRLNAFSFWLFVFGATIGAAGFITPGGAADFGWTAYTPLTD
AIHSPGAGGDLWIMGLIVAGLGTILGAVNMITTVVCMRAPGMTMFRMPIF
TWNIMVTSILILIAFPLLTAALFGLAADRHLGAHIYDAANGGVLLWQHLF
WFFGHPEVYIIALPFFGIVSEIFPVFSRKPIFGYTTLVYATLSIAALSVA
VWAHHMFATGAVLLPFFSFMTYLIAVPTGIKFFNWIGTMWKGQLTFETPM
LFSVGFMVTFLLGGLTGVLLASPPLDFHVTDSYFVVAHFHYVLFGTIVFA
TFAGIYFWFPKMTGRLLDERLGKLHFWLTFIGFHTTFLVQHWLGDEGMPR
RYADYLPTDGFQGLNVVSTIGAFILGASMFPFVWNVFKSWRYGEVVTVDD
PWGYGNSLEWATSCPPPRHNFTELPRIRSERPAFELHYPHMVERLRAEAH
VG
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 chain8hcr Chain R 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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PDB8hcr Cryo-Electron Microscopy Structure of the Mycobacterium tuberculosi s Cytochrome bcc : aa 3 Supercomplex and a Novel Inhibitor Targeting Subunit Cytochrome c I.
ResolutionN/A
Binding residue
(original residue number in PDB)		G56 L57 A59 R63 H86 M90 W151 F398 H399 L402 F403 F446 R459 R460 L484 G485 F489
Binding residue
(residue number reindexed from 1)		G47 L48 A50 R54 H77 M81 W142 F389 H390 L393 F394 F437 R450 R451 L475 G476 F480
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
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8hcr, PDBe:8hcr, PDBj:8hcr
PDBsum8hcr
PubMed37158740
UniProtP9WP71|COX1_MYCTU Probable cytochrome c oxidase subunit 1 (Gene Name=ctaD)

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