Structure of PDB 5z1a Chain A Binding Site BS01

Receptor Information

>5z1a Chain A (length=655) Species: 272559 (Bacteroides fragilis NCTC 9343) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLRQDILLNNNWNFRFSHQVQGDTRRVDLPHTWNAQDALAGKIDYKRGIG
NYEKALYIRPEWKGKRLFLRFDGVNSIADVFINRKHIGEHRGGYGAFIFE
ITDLVKYGEKNSVLVRANNGEQLDIMPLVGDFNFYGGIYRDVHLLITDET
CISPLDYASPGVYLVQEVVSPQEAKVCAKVNLSNRAADGTAELQVLVTDG
TKVICKESRNVSLKQGADILEQLPLLIQKPRLWNGCEDPFMYQVSISLHK
DGKQIDSVTQPLGLRYYHTDPDKGFFLNGKHLPLHGVCRHQDRAEVGNAL
RPQHHEEDVALMREMGVNAIRLAHYPQATYMYDLMDKHGIVTWAEIPFVG
PGGYADKGFVDQASFRENGKQQLIELIRQHYNHPSICFWGLFNELKEVGD
NPVEYVKELNALAKQEDPTRPTTSASNQDGNLNFITENIAWNRYDGWYGS
TPKTLATFLDRTHKKHPELRIGISEYGAGASIYHQQDSLKQPSASGWWHP
ENWQTYYHMENWKIIAERPFVWGTFVWNMFDFGAAHRTEGDRPGINDKGL
VTFDRKVRKDAFYFYKANWNKQEPMIYLAEKRCRLRYQPEQTFMAFTTAP
EAELFVNGVSCGKQKADTYSTVVWKNVKLTSGENIIRVTTPGKKPLTDEV
TVEYK

Ligand information

Ligand ID

SJ5

InChI

InChI=1S/C6H11NO4/c8-4-2-7-1-3(5(4)9)6(10)11/h3-5,7-9H,1-2H2,(H,10,11)/t3-,4+,5+/m0/s1

InChIKey

SSMLJUWXZFXWSF-VPENINKCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	C1[C@@H]([C@H]([C@@H](CN1)O)O)C(=O)O
CACTVS 3.385	O[C@@H]1CNC[C@@H]([C@H]1O)C(O)=O
ACDLabs 12.01	C1NCC(C(O)=O)C(C1O)O
OpenEye OEToolkits 2.0.6	C1C(C(C(CN1)O)O)C(=O)O
CACTVS 3.385	O[CH]1CNC[CH]([CH]1O)C(O)=O

Formula

C6 H11 N O4

Name

(3S,4R,5R)-4,5-dihydroxypiperidine-3-carboxylic acid

PDB chain

5z1a 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	5z1a Dissection of the substrate preference and structure of gut microbial-glucuronidases identifies the major bacteria causing xenobiotic toxicity
Resolution	1.859 Å
Binding residue (original residue number in PDB)	D166 H359 E429 Y479 Y483 E510 W562 R572 N581 K583
Binding residue (residue number reindexed from 1)	D131 H324 E394 Y444 Y448 E475 W527 R537 N546 K548
Annotation score	1

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:0016798	hydrolase activity, acting on glycosyl bonds

	Biological Process
GO:0005975	carbohydrate metabolic process

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Molecular Function

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Biological Process

External links

PDB	RCSB:5z1a, PDBe:5z1a, PDBj:5z1a
PDBsum	5z1a
PubMed
UniProt	Q5LIC7\|BGLR_BACFN Beta-glucuronidase (Gene Name=lacZ_4)

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