Structure of PDB 7vsi Chain A Binding Site BS01

Receptor Information

>7vsi Chain A (length=586) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DNPADILVIAAYFLLVIGVGLWSMCRTNRGTVGGYFLAGRSMVWWPVGAS
LFASNIGSGHFVGLAGTGAASGLAVAGFEWNALFVVLLLGWLFAPVYLTA
GVITMPQYLRKRFGGRRIRLYLSVLSLFLYIFTKISVDMFSGAVFIQQAL
GWNIYASVIALLGITMIYTVTGGLAALMYTDTVQTFVILGGACILMGYAF
HEVGGYSGLFDKYLGAATSLTVSEDPAVGNISSFCYRPRPDSYHLLRHPV
TGDLPWPALLLGLTIVSGWYWCSDQVIVQRCLAGKSLTHIKAGCILCGYL
KLTPMFLMVMPGMISRILYPDEVACVVPEVCRRVCGTEVGCSNIAYPRLV
VKLMPNGLRGLMLAVMLAALMSSLASIFNSSSTLFTMDIYTRLRPRAGDR
ELLLVGRLWVVFIVVVSVAWLPVVQAAQGGQLFDYIQAVSSYLAPPVSAV
FVLALFVPRVNEQGAFWGLIGGLLMGLARLIPEFSFGSGSCVQPSACPAF
LCGVHYLYFAIVLFFCSGLLTLTVSLCTAPIPRKHLHRLVFSLRHSKEER
EDLDEDISEDPSWARVVNLNALLMMAVAVFLWGFYA

Ligand information

Ligand ID

7R3

InChI

InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1

InChIKey

OBWASQILIWPZMG-QZMOQZSNSA-N

SMILES

Software	SMILES
CACTVS 3.385	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2ccc(Cl)c(Cc3ccc(O[CH]4CCOC4)cc3)c2
OpenEye OEToolkits 2.0.7	c1cc(ccc1Cc2cc(ccc2Cl)C3C(C(C(C(O3)CO)O)O)O)OC4CCOC4
OpenEye OEToolkits 2.0.7	c1cc(ccc1Cc2cc(ccc2Cl)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4CCOC4
CACTVS 3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2

Formula

C23 H27 Cl O7

Name

(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;
Empagliflozin

PDB chain

7vsi Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7vsi Structural basis of inhibition of the human SGLT2-MAP17 glucose transporter.
Resolution	2.95 Å
Binding residue (original residue number in PDB)	N75 H80 G83 L84 V95 F98 E99 V286 S287 Y290 F453 D454 Q457
Binding residue (residue number reindexed from 1)	N55 H60 G63 L64 V75 F78 E79 V266 S267 Y270 F433 D434 Q437
Annotation score	1
Binding affinity	BindingDB: IC50=3.1nM,EC50=3.0nM

Enzymatic activity

Enzyme Commision number

Gene Ontology

	Molecular Function
GO:0005362	low-affinity D-glucose:sodium symporter activity
GO:0005412	D-glucose:sodium symporter activity
GO:0005515	protein binding
GO:0015151	alpha-glucoside transmembrane transporter activity
GO:0015293	symporter activity
GO:0015370	solute:sodium symporter activity
GO:0022857	transmembrane transporter activity
GO:0055056	D-glucose transmembrane transporter activity

	Biological Process
GO:0000017	alpha-glucoside transport
GO:0005975	carbohydrate metabolic process
GO:0006814	sodium ion transport
GO:0008645	hexose transmembrane transport
GO:0035623	renal D-glucose absorption
GO:0055085	transmembrane transport
GO:0098708	D-glucose import across plasma membrane
GO:0098719	sodium ion import across plasma membrane

	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:7vsi, PDBe:7vsi, PDBj:7vsi
PDBsum	7vsi
PubMed	34880493
UniProt	P31639\|SC5A2_HUMAN Sodium/glucose cotransporter 2 (Gene Name=SLC5A2)

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