Structure of PDB 6adq Chain S Binding Site BS01

Receptor Information
>6adq Chain S (length=203) Species: 1445611 (Mycolicibacterium smegmatis MC2 51) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTSAVGTSGTAITSRVHSLNRPNMVSVGTIVWLSSELMFFAGLFAMYFTA
RAQAGGAWPPEPTELNLALAVPVTLVLIASSFTCQMGVFAAERGDVFGLR
RWYVITFLMGLFFVLGQGYEYIHLVEHGTTIPGSAYGSVFYLATGFHGLH
VIGGLVAFVLLLARTKMSKFTPAQATAAIVVSYYWHFVDIVWIALFATIY
FVR
Ligand information
Ligand ID9Y0
InChIInChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
InChIKeyDVXMEPWDARXHCX-OTMQOFQLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
ACDLabs 12.01NCCOP(=O)(O)OCC(COC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)OC(CCCCCCCCCCCCCCC)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCCCCCC)CO[P](O)(=O)OCCN
FormulaC39 H76 N O8 P
Name(2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (E)-octadec-9-enoate
ChEMBL
DrugBank
ZINCZINC000032838054
PDB chain6adq Chain S Residue 301 [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)		V125 T130 I131 Y141 G145
Binding residue
(residue number reindexed from 1)		V125 T130 I131 Y141 G145
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:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0009060 aerobic respiration
GO:0019646 aerobic electron transport chain
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
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:6adq, PDBe:6adq, PDBj:6adq
PDBsum6adq
PubMed30361386
UniProtA0R049

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