Structure of PDB 4eem Chain A Binding Site BS01

Receptor Information
>4eem Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLPACPEESPLLVGPMLIEFNMPVDLELVAKQNPNVKMGGRYAPRDCVSP
HKVAIIIPFRNRQEHLKYWLYYLHPVLQRQQLDYGIYVINQAGDTIFNRA
KLLNVGFQEALKDYDYTCFVFSDVDLIPMNDHNAYRCFSQPRHISVAMDK
FGFSLPYVQYFGGVSALSKQQFLTINGFPNNYWGWGGEDDDIFNRLVFRG
MSISRPNAVVGTTRHIRHSRDKKNEPNPQRFDRIAHTKETMLSDGLNSLT
YQVLDVQRYPLYTQITVDIGTPS
Ligand information
Ligand IDMMA
InChIInChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
InChIKeyHOVAGTYPODGVJG-VEIUFWFVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(O)C(OC1OC)CO
OpenEye OEToolkits 1.5.0CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0COC1C(C(C(C(O1)CO)O)O)O
FormulaC7 H14 O6
Namemethyl alpha-D-mannopyranoside;
O1-METHYL-MANNOSE;
methyl alpha-D-mannoside;
methyl D-mannoside;
methyl mannoside
ChEMBLCHEMBL195368
DrugBankDB01979
ZINCZINC000004261920
PDB chain4eem Chain D Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4eem Binding of N-acetylglucosamine (GlcNAc) beta 1-6-branched oligosaccharide acceptors to beta 4-galactosyltransferase I reveals a new ligand binding mode.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y282 D315
Binding residue
(residue number reindexed from 1)		Y157 D190
Annotation score2
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4eem, PDBe:4eem, PDBj:4eem
PDBsum4eem
PubMed22740701
UniProtP15291|B4GT1_HUMAN Beta-1,4-galactosyltransferase 1 (Gene Name=B4GALT1)

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