Structure of PDB 8hcr Chain F Binding Site BS01

Receptor Information
>8hcr Chain F (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 F Residue 601 [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)		W151 W260 V267 H313 G338 F341 G373 G376 L379 T389 H397 F398 V401 L402 R459
Binding residue
(residue number reindexed from 1)		W142 W251 V258 H304 G329 F332 G364 G367 L370 T380 H388 F389 V392 L393 R450
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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