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Receptor Information

>8ugt Chain A (length=580) Species: 39485 (Lachnospira eligens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AMLYPVLTQSRLLSDLSGVWNFKLDNGKGFEEKWYEKPLKDADTMPVPAS
YNDLKEGTDFRDHYGWVFYQRNISVPEYVKSQRIVLRCAAVTHYAMIYLN
GKLICEHKGGFLPFEVELNDDLQDGDNLLTIAVNNVIDYTTLPVGGKAPQ
NNPNFDFFNYCGITRPVKIYTTPETYINDITVTADIDFTKEEPSAVLNYN
VEIKGITCKVELFDEEGTKLSETEGSEGTFEISNVRLWQPLNAYLYKIKV
TAGQDVYTLPYGVRSVRVDGTKFLINEKPFYFKGYGKHEDTFPNGRGINL
PMNTKDISIMKWQHANSFRTSHYPYSEEMMRLCDEEGIVVIDETTAVGVN
LQFERIGTFDKEHGVQTQEHHKDVIRDLISRDKNHACVVMWSIANEPDSA
AEGAYDYFKPLYDLARELDPQKRPCTLVSVQGTTADTDCSSQLSDVICLN
RYYGWYFGGPDLEVSETGLRKELSDWGKLGKPVMFTEYGADTVSGLHDTT
SVMYTEEYQVEYYEMNNKVFDEFDFVVGEQAWNFADFATSQSLLRVQGNK
KGLFTRDRKPKMVAHYFRNRWSAIPEFGYK

Ligand ID

WOF

InChI

InChI=1S/C23H29N7O6S/c1-24-19-11-5-3-2-4-10(11)12-13-18(37-21(12)25-19)20(27-28-26-13)29-6-8-30(9-7-29)22-16(33)14(31)15(32)17(36-22)23(34)35/h14-17,22,31-33H,2-9H2,1H3,(H,24,25)(H,34,35)/t14-,15-,16+,17-,22+/m0/s1

InChIKey

DSFGEPIJIZKUTO-YSVRDODPSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1c2c(c3c4c(c(nnn4)N5CCN(CC5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)sc3n1)CCCC2
CACTVS 3.385	CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCN(CC5)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O
ACDLabs 12.01	O=C(O)C1OC(C(O)C(O)C1O)N1CCN(CC1)c1nnnc2c1sc1nc(NC)c3CCCCc3c12
CACTVS 3.385	CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCN(CC5)[CH]6O[CH]([CH](O)[CH](O)[CH]6O)C(O)=O
OpenEye OEToolkits 2.0.7	CNc1c2c(c3c4c(c(nnn4)N5CCN(CC5)C6C(C(C(C(O6)C(=O)O)O)O)O)sc3n1)CCCC2

Formula

C23 H29 N7 O6 S

Name

8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline

ChEMBL

DrugBank

ZINC

PDB chain

8ugt Chain A Residue 701 [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	8ugt Advanced piperazine-containing inhibitors target microbial beta-glucuronidases linked to gut toxicity
Resolution	2.65 Å
Binding residue (original residue number in PDB)	D172 H343 N424 E425 Y481 Y485 F486 E516 W561 N578 K580
Binding residue (residue number reindexed from 1)	D156 H322 N395 E396 Y452 Y456 F457 E487 W532 N549 K551
Annotation score	1

	Molecular Function
GO:0004565	beta-galactosidase activity
GO:0004566	beta-glucuronidase activity
GO:0016798	hydrolase activity, acting on glycosyl bonds
GO:0030246	carbohydrate binding

PDB	RCSB:8ugt, PDBe:8ugt, PDBj:8ugt
PDBsum	8ugt
PubMed	39211470
UniProt	A0A174ZZA3

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Structure of PDB 8ugt Chain A Binding Site BS01