Structure of PDB 8g0a Chain a Binding Site BS01

Receptor Information
>8g0a Chain a (length=235) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIHVGHHTLVFELFGMTFNGDTILATAVTAVIVIALAFYLRAKVTSTGVP
SGVQLFWEALTIQMRQQIEGSIGMKIAPFVLPLSVTIFVFILISNWLAVL
PLQYGGGAAAELYKAPASDINFVLALALFVFVCYHAAGIWRRGIVGHPIK
VVKGHVAFLAPINIVEELAKPISLALRLFGNIFAGGILVALIAMFPWYIQ
WFPNAVWKTFDLFVGLIQAFIFSLLTILYFSQSME
Ligand information
Ligand IDSQC
InChIInChI=1S/C20H19N3O3/c24-19-17(18(20(19)25)22-13-15-3-1-2-8-21-15)14-4-6-16(7-5-14)23-9-11-26-12-10-23/h1-8,22H,9-13H2
InChIKeyPPDXHFIWMLVDEJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C(NCc2ccccn2)=C(C1=O)c1ccc(cc1)N1CCOCC1
OpenEye OEToolkits 2.0.7c1ccnc(c1)CNC2=C(C(=O)C2=O)c3ccc(cc3)N4CCOCC4
CACTVS 3.385O=C1C(=O)C(=C1NCc2ccccn2)c3ccc(cc3)N4CCOCC4
FormulaC20 H19 N3 O3
Name3-[4-(morpholin-4-yl)phenyl]-4-{[(pyridin-2-yl)methyl]amino}cyclobut-3-ene-1,2-dione
ChEMBLCHEMBL4101131
DrugBank
ZINC
PDB chain8g0a Chain 1 Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8g0a Mechanism of mycobacterial ATP synthase inhibition by squaramides and second generation diarylquinolines.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		H166 N174 E177 K181 R188 Y240
Binding residue
(residue number reindexed from 1)		H155 N163 E166 K170 R177 Y229
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015078 proton transmembrane transporter activity
GO:0016787 hydrolase activity
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0015986 proton motive force-driven ATP synthesis
GO:0042777 proton motive force-driven plasma membrane ATP synthesis
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0045263 proton-transporting ATP synthase complex, coupling factor F(o)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8g0a, PDBe:8g0a, PDBj:8g0a
PDBsum8g0a
PubMed37377118
UniProtA0R206

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