Structure of PDB 8g07 Chain 1 Binding Site BS01

Receptor Information
>8g07 Chain 1 (length=81) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNAIITAGALIGGGLIMGGGAIGAGIGDGIAGNALISGIARQPEAQGRLF
TPFFITVGLVEAAYFINLAFMALFVFATPGL
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 chain8g07 Chain 9 Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8g07 Mechanism of mycobacterial ATP synthase inhibition by squaramides and second generation diarylquinolines.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L63 A66 I70
Binding residue
(residue number reindexed from 1)		L59 A62 I66
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008289 lipid binding
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:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0033177 proton-transporting two-sector ATPase complex, proton-transporting domain
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:8g07, PDBe:8g07, PDBj:8g07
PDBsum8g07
PubMed37377118
UniProtA0R205

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