Structure of PDB 7jsj Chain B Binding Site BS01

Receptor Information
>7jsj Chain B (length=468) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVILFVTPLLLLPLVILMPAKFVRCAYVIILMAIYWCTEVIPLAVTSLM
PVLLFPLFQILDSRQVCVQYMKDTNMLFLGGLIVAVAVERWNLHKRIALR
TLLWVGAKPARLMLGFMGVTALLSMWISNTATTAMMVPIVEAILQQRKRL
CKAMTLCICYAASIGGTATLTGTGPNVVLLGQMNELFPDSKDLVNFASWF
AFAFPNMLVMLLFAWLWLQFVYMRSKKNEKAALKVLQEEYRKLGPLSFAE
INVLICFFLLVILWFSRDPETKYVSDATVAIFVATLLFIVPSQKPKFYPP
PLLDWKVTQEKVPWGIVLLLGGGFALAKGSEASGLSVWMGKQMEPLHAVP
PAAITLILSLLVAVFTECTSNVATTTLFLPIFASMSRSIGLNPLYIMLPC
TLSASFAFMLPVATPPNAIVFTYGHLKVADMVKTGVIMNIIGVFCVFLAV
NTWGRAIFDLDHFPDWAN
Ligand information
Ligand IDX3M
InChIInChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1
InChIKeyQNFWRHKLBLSSPB-MRXNPFEDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(c1ccc(cc1)C(C)(C)C)CC(C(O)=O)(CC(O)=O)O
CACTVS 3.385CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CCC(CC(=O)O)(C(=O)O)O
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CC[C@@](CC(=O)O)(C(=O)O)O
CACTVS 3.385CC(C)(C)c1ccc(CC[C](O)(CC(O)=O)C(O)=O)cc1
FormulaC16 H22 O5
Name(2R)-2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid
ChEMBLCHEMBL3769578
DrugBank
ZINCZINC000653701716
PDB chain7jsj Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7jsj Structure and inhibition mechanism of the human citrate transporter NaCT.
Resolution3.12 Å
Binding residue
(original residue number in PDB)		N141 T142 T227 G409 I410 N465
Binding residue
(residue number reindexed from 1)		N129 T130 T173 G315 I316 N371
Annotation score2
Binding affinityBindingDB: IC50=15849nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005343 organic acid:sodium symporter activity
GO:0005515 protein binding
GO:0015137 citrate transmembrane transporter activity
GO:0015141 succinate transmembrane transporter activity
GO:0015142 tricarboxylic acid transmembrane transporter activity
GO:0015293 symporter activity
GO:0015370 solute:sodium symporter activity
GO:0017153 sodium:dicarboxylate symporter activity
GO:0022857 transmembrane transporter activity
Biological Process
GO:0006814 sodium ion transport
GO:0006842 tricarboxylic acid transport
GO:0015729 oxaloacetate transport
GO:0015741 fumarate transport
GO:0015742 alpha-ketoglutarate transport
GO:0015744 succinate transport
GO:0015746 citrate transport
GO:0035674 tricarboxylic acid transmembrane transport
GO:0035725 sodium ion transmembrane transport
GO:0055085 transmembrane transport
GO:0071285 cellular response to lithium ion
GO:0071422 succinate transmembrane transport
GO:1903825 organic acid transmembrane transport
Cellular Component
GO:0005654 nucleoplasm
GO:0005829 cytosol
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:7jsj, PDBe:7jsj, PDBj:7jsj
PDBsum7jsj
PubMed33597751
UniProtQ86YT5|S13A5_HUMAN Na(+)/citrate cotransporter (Gene Name=SLC13A5)

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