Structure of PDB 8xpu Chain B Binding Site BS01

Receptor Information
>8xpu Chain B (length=464) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTLQRNITLLNGVAIIVGTIIGSGIFVTPTGVLKEAGSPGLALVVWAACG
VFSIVGALCYAELGTTISKSGGDYAYMLEVYGSLPAFLKLWIELLIIRPS
SQYIVALVFATYLLKPLFPTCPVPEEAAKLVACLCVLLLTAVNCYSVKAA
TRVQDAFAAAKLLALALIILLGFVQIGKGDVSNLDPNFSFEGTKLDVGNI
VLALYSGLFAYGGWNYLNFVTEEMINPYRNLPLAIIISLPIVTLVYVLTN
LAYFTTLSTEQMLSSEAVAVDFGNYHLGVMSWIIPVFVGLSCFGSVNGSL
FTSSRLFFVGSREGHLPSILSMIHPQLLTPVPSLVFTCVMTLLYAFSKDI
FSVINFFSFFNWLCVALAIIGMIWLRHRKPELERPIKVNLALPVFFILAC
LFLIAVSFWKTPVECGIGFTIILSGLPVYFFGVWWKNKPKWLLQGIFSTT
VLCQKLMQVVPQET
Ligand information
Ligand IDVRW
InChIInChI=1S/C23H19Cl2N3O4/c24-16-6-12(8-18(27)23(29)30)7-17(25)21(16)31-11-14-9-15(26)10-19-20(14)32-22(28-19)13-4-2-1-3-5-13/h1-7,9-10,18H,8,11,26-27H2,(H,29,30)/t18-/m0/s1
InChIKeyXNRZJPQTMQZBCE-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH](Cc1cc(Cl)c(OCc2cc(N)cc3nc(oc23)c4ccccc4)c(Cl)c1)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc3cc(cc(c3o2)COc4c(cc(cc4Cl)C[C@@H](C(=O)O)N)Cl)N
CACTVS 3.385N[C@@H](Cc1cc(Cl)c(OCc2cc(N)cc3nc(oc23)c4ccccc4)c(Cl)c1)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc3cc(cc(c3o2)COc4c(cc(cc4Cl)CC(C(=O)O)N)Cl)N
FormulaC23 H19 Cl2 N3 O4
Name(2~{S})-2-azanyl-3-[4-[(5-azanyl-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-bis(chloranyl)phenyl]propanoic acid;
JPH203;
KYT-0353
ChEMBL
DrugBank
ZINC
PDB chain8xpu Chain B 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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PDB8xpu Structural basis for the inhibition mechanism of LAT1-4F2hc complex by JPH203.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		I63 G65 G67 S144 I147 V148 F252 A253 Y254 G255 Y259 I397 N404
Binding residue
(residue number reindexed from 1)		I20 G22 G24 S101 I104 V105 F209 A210 Y211 G212 Y216 I354 N361
Annotation score2
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0015171 amino acid transmembrane transporter activity
GO:0015173 aromatic amino acid transmembrane transporter activity
GO:0015175 neutral L-amino acid transmembrane transporter activity
GO:0015179 L-amino acid transmembrane transporter activity
GO:0015190 L-leucine transmembrane transporter activity
GO:0015196 L-tryptophan transmembrane transporter activity
GO:0015297 antiporter activity
GO:0015349 thyroid hormone transmembrane transporter activity
GO:0042605 peptide antigen binding
Biological Process
GO:0002720 positive regulation of cytokine production involved in immune response
GO:0003333 amino acid transmembrane transport
GO:0006865 amino acid transport
GO:0010507 negative regulation of autophagy
GO:0010629 negative regulation of gene expression
GO:0014850 response to muscle activity
GO:0015804 neutral amino acid transport
GO:0015807 L-amino acid transport
GO:0015818 isoleucine transport
GO:0015820 L-leucine transport
GO:0015821 methionine transport
GO:0015823 phenylalanine transport
GO:0015824 proline transport
GO:0015827 tryptophan transport
GO:0015828 tyrosine transport
GO:0015829 valine transport
GO:0032328 alanine transport
GO:0032729 positive regulation of type II interferon production
GO:0032740 positive regulation of interleukin-17 production
GO:0032753 positive regulation of interleukin-4 production
GO:0042149 cellular response to glucose starvation
GO:0042908 xenobiotic transport
GO:0055093 response to hyperoxia
GO:0060252 positive regulation of glial cell proliferation
GO:0070327 thyroid hormone transport
GO:0071222 cellular response to lipopolysaccharide
GO:0071230 cellular response to amino acid stimulus
GO:0089718 amino acid import across plasma membrane
GO:0097421 liver regeneration
GO:0150104 transport across blood-brain barrier
GO:1902024 L-histidine transport
GO:1902475 L-alpha-amino acid transmembrane transport
GO:1903577 cellular response to L-arginine
GO:1903801 L-leucine import across plasma membrane
GO:1904556 L-tryptophan transmembrane transport
GO:1905460 negative regulation of vascular associated smooth muscle cell apoptotic process
GO:1905534 positive regulation of L-leucine import across plasma membrane
Cellular Component
GO:0005764 lysosome
GO:0005765 lysosomal membrane
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009925 basal plasma membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0016324 apical plasma membrane
GO:0031528 microvillus membrane
GO:0043231 intracellular membrane-bounded organelle
GO:0070062 extracellular exosome
GO:0098591 external side of apical plasma membrane
GO:1990184 amino acid transport complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8xpu, PDBe:8xpu, PDBj:8xpu
PDBsum8xpu
PubMed38956038
UniProtQ01650|LAT1_HUMAN Large neutral amino acids transporter small subunit 1 (Gene Name=SLC7A5)

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