Structure of PDB 8tzi Chain A Binding Site BS01

Receptor Information

>8tzi Chain A (length=385) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PQDRYKAVWLIFFMLGLGTLLPWNFFMTATQYFTNRLDMSQNNSLSAIFN
NVMTLCAMLPLLLFTYLNSFLHQRIPQSVRILGSLVAILLVFLITAILVK
VQLDALPFFVITMIKIVLINSFGAILQGSLFGLAGLFPASYTAAIMSGQG
LAGFFASVAMICAIASGSELSESAFGYFITACAVIILTIICYLGLPRLEF
YRYYQQLKLSIKAILKKISVLAFSVCFIFTITIGMFPAVTVEVKSSIAGS
STWERYFIPVSCFLTFNIFDWLGRSLTAVFMWPGKDSRWLPSLVLARLVF
VPLLLLCNIKPRRYLTVVFEHDAWFIFFMAAFAFSNGYLASLCMCFGPKK
VKPAEAETAGAIMAFFLCLGLALGAVFSFLFRAIV

Ligand information

Ligand ID

U00

InChI

InChI=1S/C37H48N3O12/c1-45-30-21-27(22-31(46-2)34(30)48-4)36(41)50-19-7-15-38-13-6-14-39(18-17-38)16-8-20-51-37(42)28-23-32(47-3)35(49-5)33(24-28)52-25-26-9-11-29(12-10-26)40(43)44/h9-12,21-24H,6-8,13-20,25H2,1-5H3,(H,43,44)

InChIKey

FYGGONUIBVHTIS-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OCc4ccc(cc4)[N](O)=O)c3)CC2
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)c3cc(c(c(c3)OCc4ccc(cc4)[N](=O)O)OC)OC

Formula

C37 H48 N3 O12

Name

3-[4-[3-[3,4-dimethoxy-5-[[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methoxy]phenyl]carbonyloxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate

ChEMBL

DrugBank

ZINC

PDB chain

8tzi Chain A Residue 507 [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	8tzi Rational ENT1 inhibition as a pathway for neuropathic pain relief
Resolution	2.7 Å
Binding residue (original residue number in PDB)	T25 L26 W29 N30 M33 T34 M84 L92 G154 Q158 A187 I304 F307 P308 F334 N338 L442
Binding residue (residue number reindexed from 1)	T19 L20 W23 N24 M27 T28 M53 L61 G123 Q127 A156 I233 F236 P237 F263 N267 L371
Annotation score	1

External links

PDB	RCSB:8tzi, PDBe:8tzi, PDBj:8tzi
PDBsum	8tzi
PubMed
UniProt	Q99808\|S29A1_HUMAN Equilibrative nucleoside transporter 1 (Gene Name=SLC29A1)

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