Structure of PDB 7wmv Chain A Binding Site BS01

Receptor Information
>7wmv Chain A (length=602) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETHELIRNAADISIIVIYFVVVMAVGLWAMFSTNRGTVGGFFLAGRSMVW
WPIGASLFASNIGSGHFVGLAGTGAASGIAIGGFEWNALVLVVVLGWLFV
PIYIKAGVVTMPEYLRKRFGGQRIQVYLSLLSLLLYIFTKISADIFSGAI
FINLALGLNLYLAIFLLLAITALYTITGGLAAVIYTDTLQTVIMLVGSLI
LTGFAFHEVGGYDAFMEKYMKAIPTIVSDGNTTFQEKCYTPRADSFHIFR
DPLTGDLPWPGFIFGMSILTLWYWCTDQVIVQRCLSAKNMSHVKGGCILC
GYLKLMPMFIMVMPGMISRILYTEKIACVVPSECEKYCGTKVGCTNIAYP
TLVVELMPNGLRGLMLSVMLASLMSSLTSIFNSASTLFTMDIYAKVRKRA
SEKELMIAGRLFILVLIGISIAWVPIVQSAQSGQLFDYIQSITSYLGPPI
AAVFLLAIFWKRVNEPGAFWGLILGLLIGISRMITEFAYGTGSCMEPSNC
PTIICGVHYLYFAIILFAISFITIVVISLLTKPIPDVHLYRLCWSLRNSK
EERIDLDATEEEEKAMKMKMTDTSEKPLWRTVLNVNGIILVTVAVFCHAY
FA
Ligand information
Ligand ID1YI
InChIInChI=1S/C32H47N3O6S/c1-20-10-15-23(29-27(38)26(37)28(39)30(41-29)42-6)19-24(20)18-22-13-11-21(12-14-22)8-7-9-25(36)34-32(2,3)31(40)33-16-17-35(4)5/h10-15,19,26-30,37-39H,7-9,16-18H2,1-6H3,(H,33,40)(H,34,36)/t26-,27-,28+,29+,30-/m1/s1
InChIKeyBNPZTRDIESRGTC-IXYVTWBDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CS[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc3)c2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Cc2ccc(cc2)CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)C3C(C(C(C(O3)SC)O)O)O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Cc2ccc(cc2)CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)SC)O)O)O
CACTVS 3.385CS[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc3)c2
FormulaC32 H47 N3 O6 S
NameN-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide;
LX2761
ChEMBLCHEMBL4074614
DrugBank
ZINC
PDB chain7wmv Chain A Residue 701 [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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PDB7wmv Structural mechanism of SGLT1 inhibitors.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		N78 H83 L87 I98 F101 L274 M283 L286 T287 Y290 W291 F453 D454 Q457 H525
Binding residue
(residue number reindexed from 1)		N61 H66 L70 I81 F84 L257 M266 L269 T270 Y273 W274 F436 D437 Q440 H508
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005354 galactose transmembrane transporter activity
GO:0005367 myo-inositol:sodium symporter activity
GO:0005372 water transmembrane transporter activity
GO:0005412 D-glucose:sodium symporter activity
GO:0005515 protein binding
GO:0015146 pentose transmembrane transporter activity
GO:0015150 fucose transmembrane transporter activity
GO:0015151 alpha-glucoside transmembrane transporter activity
GO:0015293 symporter activity
GO:0015370 solute:sodium symporter activity
GO:0015371 galactose:sodium symporter activity
GO:0022857 transmembrane transporter activity
GO:0055056 D-glucose transmembrane transporter activity
Biological Process
GO:0000017 alpha-glucoside transport
GO:0001951 intestinal D-glucose absorption
GO:0006814 sodium ion transport
GO:0015750 pentose transmembrane transport
GO:0015756 fucose transmembrane transport
GO:0015757 galactose transmembrane transport
GO:0015798 myo-inositol transport
GO:0035377 transepithelial water 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
GO:0106001 intestinal hexose absorption
GO:0150104 transport across blood-brain barrier
GO:1902476 chloride transmembrane transport
GO:1904659 D-glucose transmembrane transport
Cellular Component
GO:0005769 early endosome
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0031526 brush border membrane
GO:0043229 intracellular organelle
GO:0048471 perinuclear region of cytoplasm
GO:0070062 extracellular exosome
GO:0097708 intracellular vesicle

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7wmv, PDBe:7wmv, PDBj:7wmv
PDBsum7wmv
PubMed36307403
UniProtP13866|SC5A1_HUMAN Sodium/glucose cotransporter 1 (Gene Name=SLC5A1)

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