Structure of PDB 8geo Chain A Binding Site BS01

Receptor Information
>8geo Chain A (length=581) 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
VEIKGKDITCKVELFDEEGTKLSETEGSEGTFEISNVRLWQPLNAYLYKI
KVTAGQDVYTLPYGVRSVRVDGTKFLINEKPFYFKGYGKHEDTFPNGRGI
NLPMNTKDISIMKWQHANSFRTSHYPYSEEMMRLCDEEGIVVIDETTAVG
VNLGERIGTFDKEHGVQTQEHHKDVIRDLISRDKNHACVVMWSIANEPDS
AAEGAYDYFKPLYDLARELDPQKRPCTLVSVQGTTADTDCSSQLSDVICL
NRYYGWYFGGPDLEVSETGLRKELSDWGKLGKPVMFTEYGADTVSGLHDT
TSVMYTEEYQVEYYEMNNKVFDEFDFVVGEQAWNFADFATSQSLLRVQGN
KKGLFTRDRKPKMVAHYFRNRWSAIPEFGYK
Ligand information
Ligand IDZBL
InChIInChI=1S/C25H27ClN2O7/c26-15-3-4-17-13(9-15)1-2-14-10-16(29)11-27-19(14)18(17)12-5-7-28(8-6-12)24-22(32)20(30)21(31)23(35-24)25(33)34/h3-4,9-11,20-24,29-32H,1-2,5-8H2,(H,33,34)/t20-,21-,22+,23-,24+/m0/s1
InChIKeyABXRQJRQHLGUBH-OSFFKXSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)CCc3cc(cnc3C2=C4CCN(CC4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)CCc3cc(cnc3C2=C4CCN(CC4)C5C(C(C(C(O5)C(=O)O)O)O)O)O
CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CC\C(CC2)=C3/c4ccc(Cl)cc4CCc5cc(O)cnc35
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)N2CCC(CC2)=C3c4ccc(Cl)cc4CCc5cc(O)cnc35
ACDLabs 12.01Clc1cc2CCc3cc(O)cnc3C(\c2cc1)=C1/CCN(CC1)C1OC(C(O)C(O)C1O)C(=O)O
FormulaC25 H27 Cl N2 O7
Name8-chloro-11-(1-beta-D-glucopyranuronosylpiperidin-4-ylidene)-3-hydroxy-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
ChEMBL
DrugBank
ZINC
PDB chain8geo 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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PDB8geo Diverse Human Therapeutics Impact Hormone and Neurotransmitter Homeostasis by Inhibiting Gut Microbial Enzymes
Resolution2.89 Å
Binding residue
(original residue number in PDB)		D172 H343 N424 E425 V459 Y481 Y485 E516 W561 K580
Binding residue
(residue number reindexed from 1)		D156 H324 N396 E397 V431 Y453 Y457 E488 W533 K552
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.31: beta-glucuronidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004565 beta-galactosidase activity
GO:0004566 beta-glucuronidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8geo, PDBe:8geo, PDBj:8geo
PDBsum8geo
PubMed38754417
UniProtA0A174ZZA3

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