Structure of PDB 6adq Chain N Binding Site BS07

Receptor Information
>6adq Chain N (length=535) Species: 1445611 (Mycolicibacterium smegmatis MC2 51) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFAKLAAAQGDAIDSRYHPSAAVRRQLNKVFPTHWSFLLGEIALYSFIIL
LLTGVWLTLFFDPSMAHVTYDGVYQPLRGVQMSRAYETALDISFEVRGGL
FVRQVHHWAALMFAASIMVHLARIFFTGAFRRPREANWVIGSLLLILAMF
EGFFGYSLPDDLLSGTGIRAALSGITMGIPVIGTWMHWALFGGDFPGEIL
IPRLYALHILLIPGIILALIGAHLALVWFQKHTQFPGPGRTETNVVGVRV
MPVFAVKSGAFFAMITGVLGLMGGLLTINPIWNLGPYKPSQVSAGSQPDF
YMMWTDGLIRLWPAWEFYPFGHTIPQGVWVAVGMGLVFALLIAYPFIEKK
VTGDDAHHNLLQRPRDVPVRTAIGSMAIALYLLLTFACMNDIIALKFHIS
LNATTWIGRIGMVVLPAIVYFVAYRWAISLQRSDREVLEHGVETGIIKRL
PHGAYVELHQPLGPVDEHGHPIPLEYAGAPLPKRMNKLGSGGAPGTGSFL
FPDPAVEHEALTEAAHASEHKSLTALKEHQDRIHG
Ligand information
Ligand IDHEM
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,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain6adq Chain N Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6adq An electron transfer path connects subunits of a mycobacterial respiratory supercomplex.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		F40 F116 I120 H123 R126 I127 A132 N140 G144 L147 I223 H226 V230 H235 T236
Binding residue
(residue number reindexed from 1)		F37 F113 I117 H120 R123 I124 A129 N137 G141 L144 I220 H223 V227 H232 T233
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.8: quinol--cytochrome-c reductase.
Gene Ontology
Molecular Function
GO:0008121 ubiquinol-cytochrome-c reductase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
Cellular Component
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:6adq, PDBe:6adq, PDBj:6adq
PDBsum6adq
PubMed30361386
UniProtA0R052

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