Structure of PDB 6nzg Chain B Binding Site BS01

Receptor Information

>6nzg Chain B (length=837) Species: 820 (Bacteroides uniformis)

QRQTQTINDSWKFLKGECTAAADSAFDDSKWTSIHLPHTWNTDAYTEKDY
YRGTGWYRRQLTLPQGWKEKQIILRLDAAGKSATIYINGKNVGEHAGGYT
ACSFNITPFLSFDTPNTLAVCVDNARQDIAPISGDFTFFGGIYRDVWLTA
VPNQHFNLTNHGSDGLFISTPQVSEEQATLSIRGEVKNDAPEKATLELTH
TIYRPDGTLLQTLKKNIQLKAGETYAFSNEATPVLKPELWTPETPRLYRV
ETTLRNRKTKTLLDQSNHYTAFRWFRFDGDEGFFLNGKPYKLRGICRHQD
QKPIGPALTDEMHRRDFLLMKEMGANFIRISHYPQDDALLEMCDKLGMLA
WEEIPIIDIVPNTPGYGDNCERNLREMIRQHYNHPSIITWGYMNEILLVT
QRKYKTEAELKPVLERTLALANRLERVLKEEDSTRISTMAFHGSNSYNET
GLSKITDIVGWNLYQGWYGGDLTGFEKFLAQQHQNHPTHPMIVSEYGAGS
DKRLHSLHPRAFDFSIEYQQKYLEHYLPVLEDTPYICGGTHWNFIDFSSA
LRDESMPRINNKGLVYADRTPKDVYHYYQAAWRKDIPVLHIASRDWTDRA
GVQQGNAPVYLPVKIYTNLSEVELFIDGISLGKQKTENYTATFEVPFSNR
NPFLFAQGNYQGKTVQDGLRINFTPIPACLDANNLKGLELAVNVGSQCFF
TSDESQLTWLPDQPYAAGSWGYIGGKEGTAQTEIQNTADGPLFQTLRNEI
EGYRFDAPQGVYEIELLFTDIFRESTFGISINGEVVEESLSPCKESGYFR
ALRKKYYITNDKEYIDIRFHSTSGTCFLNGIKLRNIY

Ligand information

• Ligand ID: L9D
• InChI: InChI=1S/C7H13NO6/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h1-6,9-12H,8H2,(H,13,14)/t1-,2+,3+,4-,5-,6-/m0/s1
• InChIKey: POIWYXZEYSYIEW-HOZKJCLWSA-N
• SMILES:
  CACTVS 3.385: N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1C(O)=O
  OpenEye OEToolkits 2.0.7: C1(C(C(C(C(C1O)O)O)O)N)C(=O)O
  OpenEye OEToolkits 2.0.7: [C@H]1([C@H]([C@@H]([C@H](C([C@@H]1N)O)O)O)O)C(=O)O
  CACTVS 3.385: N[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
  ACDLabs 12.01: C1(C(C(C(C(C1N)C(O)=O)O)O)O)O
• Formula: C7 H13 N O6
• Name: (1S,2R,3S,4S,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid;
  cyclophellitol-aziridine, open form
• PDB chain: 6nzg Chain B Residue 901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6nzg Discovering the Microbial Enzymes Driving Drug Toxicity with Activity-Based Protein Profiling.
• Resolution: 2.43 Å
• Binding residue (original residue number in PDB): D166 H363 N425 Y495 E526 W573 K593
• Binding residue (residue number reindexed from 1): D135 H332 N394 Y464 E495 W542 K562
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D166 H329 H363 I388 I390 E426 Y495 E526 S586 I590 K593
• Catalytic site (residue number reindexed from 1): D135 H298 H332 I357 I359 E395 Y464 E495 S555 I559 K562
• Enzyme Commision number: 3.2.1.23: beta-galactosidase.
  3.2.1.31: beta-glucuronidase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:6nzg, PDBe:6nzg, PDBj:6nzg
• PDBsum: 6nzg
• PubMed: 31774274
• UniProt: A0A414F142