Structure of PDB 4eeo Chain A Binding Site BS01

Receptor Information

>4eeo Chain A (length=273) Species: 9606 (Homo sapiens)

SLPACPEESPLLVGPMLIEFNMPVDLELVAKQNPNVKMGGRYAPRDCVSP
HKVAIIIPFRNRQEHLKYWLYYLHPVLQRQQLDYGIYVINQAGDTIFNRA
KLLNVGFQEALKDYDYTCFVFSDVDLIPMNDHNAYRCFSQPRHISVAMDK
FGFSLPYVQYFGGVSALSKQQFLTINGFPNNYWGWGGEDDDIFNRLVFRG
MSISRPNAVVGTTRHIRHSRDKKNEPNPQRFDRIAHTKETMLSDGLNSLT
YQVLDVQRYPLYTQITVDIGTPS

Ligand information

• Ligand ID: BBV
• InChI: InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15+/m1/s1
• InChIKey: SKOZFDIGKDPQBO-RYPNDVFKSA-N
• SMILES:
  CACTVS 3.370: CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OCc2ccccc2
  ACDLabs 12.01: O=C(NC2C(O)C(O)C(OC2OCc1ccccc1)CO)C
  OpenEye OEToolkits 1.7.6: CC(=O)NC1C(C(C(OC1OCc2ccccc2)CO)O)O
  OpenEye OEToolkits 1.7.6: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OCc2ccccc2)CO)O)O
  CACTVS 3.370: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OCc2ccccc2
• Formula: C15 H21 N O6
• Name: benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside;
  benzyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside;
  benzyl 2-acetamido-2-deoxy-alpha-D-glucoside;
  benzyl 2-acetamido-2-deoxy-D-glucoside;
  benzyl 2-acetamido-2-deoxy-glucoside
• ChEMBL: CHEMBL217900
• ZINC: ZINC000003956715
• PDB chain: 4eeo Chain D Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4eeo Binding of N-acetylglucosamine (GlcNAc) beta 1-6-branched oligosaccharide acceptors to beta 4-galactosyltransferase I reveals a new ligand binding mode.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): Y282 D315 I359
• Binding residue (residue number reindexed from 1): Y157 D190 I234
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): D248 D250 W310 E313 D314 H340 H343 R345
• Catalytic site (residue number reindexed from 1): D123 D125 W185 E188 D189 H215 H218 R220
• 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:4eeo, PDBe:4eeo, PDBj:4eeo
• PDBsum: 4eeo
• PubMed: 22740701
• UniProt: P15291|B4GT1_HUMAN Beta-1,4-galactosyltransferase 1 (Gene Name=B4GALT1)