Structure of PDB 1nwg Chain D Binding Site BS01

Receptor Information

>1nwg Chain D (length=272) Species: 9913 (Bos taurus)

LTACPEESPLLVGPMLIEFNIPVDLKLVEQQNPKVKLGGRYTPMDCISPH
KVAIIIPFRNRQEHLKYWLYYLHPILQRQQLDYGIYVINQAGESMFNRAK
LLNVGFKEALKDYDYNCFVFSDVDLIPMNDHNTYRCFSQPRHISVAMDKF
GFSLPYVQYFGGVSALSKQQFLSINGFPNNYWGWGGEDDDIYNRLAFRGM
SVSRPNAVIGKCRMIRHSRDKKNEPNPQRFDRIAHTKETMLSDGLNSLTY
MVLEVQRYPLYTKITVDIGTPS

Ligand information

• Ligand ID: BGN
• InChI: InChI=1S/C10H19NO6/c1-2-3-6(13)11-7-9(15)8(14)5(4-12)17-10(7)16/h5,7-10,12,14-16H,2-4H2,1H3,(H,11,13)/t5-,7-,8-,9-,10-/m1/s1
• InChIKey: RPJMPMDUKSRLLF-QXOHVQIXSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
  OpenEye OEToolkits 1.5.0: CCCC(=O)NC1C(C(C(OC1O)CO)O)O
  CACTVS 3.341: CCCC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
  ACDLabs 10.04: O=C(NC1C(O)C(O)C(OC1O)CO)CCC
  CACTVS 3.341: CCCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
• Formula: C10 H19 N O6
• Name: 2-(butanoylamino)-2-deoxy-beta-D-glucopyranose;
  N-BUTANOYL-2-AMINO-2-DEOXY-GLUCOPYRANOSIDE;
  N-BUTANOYL-GLUCOSAMINE;
  N-butanoyl-beta-D-glucosamine;
  2-(butanoylamino)-2-deoxy-beta-D-glucose;
  2-(butanoylamino)-2-deoxy-D-glucose;
  2-(butanoylamino)-2-deoxy-glucose
• ChEMBL: CHEMBL1231320
• ZINC: ZINC000005972854
• PDB chain: 1nwg Chain D Residue 527

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1nwg ALPHA-LACTALBUMIN (LA) STIMULATES MILK BETA-1,4-GALACTOSYLTRANSFERASE I (BETA 4GAL-T1) TO TRANSFER GLUCOSE FROM UDP-GLUCOSE TO N-ACETYLGLUCOSAMINE. CRYSTAL STRUCTURE OF BETA 4GAL-T1 X LA COMPLEX WITH UDP-GLC.
• Resolution: 2.32 Å
• Binding residue (original residue number in PDB): Y289 W314 G315 G316 D318 D319 R359
• Binding residue (residue number reindexed from 1): Y159 W184 G185 G186 D188 D189 R229
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): D252 D254 W314 E317 D318 M344 H347 R349
• Catalytic site (residue number reindexed from 1): D122 D124 W184 E187 D188 M214 H217 R219
• Enzyme Commision number: 2.4.1.-
  2.4.1.22: lactose synthase.
  2.4.1.275: neolactotriaosylceramide beta-1,4-galactosyltransferase.
  2.4.1.38: beta-N-acetylglucosaminylglycopeptide beta-1,4-galactosyltransferase.
  2.4.1.90: N-acetyllactosamine synthase.

Gene Ontology

Molecular Function

• GO:0016757 glycosyltransferase activity

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:1nwg, PDBe:1nwg, PDBj:1nwg
• PDBsum: 1nwg
• PubMed: 11485999
• UniProt: P08037|B4GT1_BOVIN Beta-1,4-galactosyltransferase 1 (Gene Name=B4GALT1)