Structure of PDB 8w6g Chain B Binding Site BS01

Receptor Information
>8w6g Chain B (length=527) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MATCWQALWAYRSYLIVFFVPILLLPLPILVPSKEAYCAYAIILMALFWC
TEALPLAVTALFPLILFPMMGIVDASEVAVEYLKDSNLLFFGGLLVAIAV
EHWNLHKRIALRVLLIVGVRPAPLILGFMLVTAFLSMWISNTATSAMMVP
IAHAVLDQLHSSQAHLTQCMSLCVCYSASIGGIATLTGTAPNLVLQGQIN
SLFPQNGNVVNFASWFSFAFPTMVILLLLAWLWLQILFLGFNFRKNFGIG
EKMQEQQQAAYCVIQTEHRLLGPMTFAEKAISILFVILVLLWFTREPGFF
LGWGNLAFPNAKGESMVSDGTVAIFIGIIMFIIPSKFPGLTQDPENPGKL
KAPLGLLDWKTVNQKMPWNIVLLLGGGYALAKGSERSGLSEWLGNKLTPL
QSVPAPAIAIILSLLVATFTECTSNVATTTIFLPILASMAQAICLHPLYV
MLPCTLATSLAFMLPVATPPNAIVFSFGDLKVLDMARAGFLLNIIGVLVI
ALAINSWGIPLFSLHSFPSWAQSNTTA
Ligand information
Ligand IDVIJ
InChIInChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+
InChIKeyGAMRBCZMOOMBSQ-CCEZHUSRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCc1ccc(C=CC(=O)Nc2ccccc2C(O)=O)cc1
OpenEye OEToolkits 2.0.7CCCCCc1ccc(cc1)C=CC(=O)Nc2ccccc2C(=O)O
OpenEye OEToolkits 2.0.7CCCCCc1ccc(cc1)/C=C/C(=O)Nc2ccccc2C(=O)O
CACTVS 3.385CCCCCc1ccc(\C=C\C(=O)Nc2ccccc2C(O)=O)cc1
FormulaC21 H23 N O3
Name2-[[(~{E})-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid;
N-(p-Amylcinnamoyl)anthranilic acid
ChEMBL
DrugBank
ZINC
PDB chain8w6g Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8w6g Cryo-EM structures of the human NaS1 and NaDC1 transporters revealed the elevator transport and allosteric regulation mechanism.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		W284 L288 A537 R538 F541
Binding residue
(residue number reindexed from 1)		W233 L237 A486 R487 F490
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0015138 fumarate transmembrane transporter activity
GO:0015139 alpha-ketoglutarate transmembrane transporter activity
GO:0015141 succinate transmembrane transporter activity
GO:0015293 symporter activity
GO:0015361 low-affinity sodium:dicarboxylate 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:0015741 fumarate transport
GO:0015742 alpha-ketoglutarate transport
GO:0035725 sodium ion transmembrane transport
GO:0055085 transmembrane transport
GO:0071285 cellular response to lithium ion
GO:0071422 succinate transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8w6g, PDBe:8w6g, PDBj:8w6g
PDBsum8w6g
PubMed38552027
UniProtQ13183|S13A2_HUMAN Solute carrier family 13 member 2 (Gene Name=SLC13A2)

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