Structure of PDB 3u0x Chain A Binding Site BS01

Receptor Information
>3u0x Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIGEFMVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNE
QFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPA
AVPRVTLGTGRQLSVLEVWQDVSMRRMEMISDFCERRFLSEVDYLVCVDV
DMEFRDHVGVEILTPLFGTLHPSFYGSSREAFTYERRPQSQAYIPKDEGD
FYYMGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLR
HKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVR
Ligand information
Ligand IDGTI
InChIInChI=1S/C12H14N4S/c1-2-4-10(5-3-1)11-14-12(17-15-11)16-8-6-13-7-9-16/h1-5,13H,6-9H2
InChIKeyUMFMHSLRNJBGKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)c2nc(sn2)N3CCNCC3
CACTVS 3.370C1CN(CCN1)c2snc(n2)c3ccccc3
ACDLabs 12.01n1c(snc1c2ccccc2)N3CCNCC3
FormulaC12 H14 N4 S
Name1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine
ChEMBLCHEMBL3596389
DrugBank
ZINCZINC000000117404
PDB chain3u0x Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u0x A novel compound from a molecular fragment library screen inhibits glycosyltransferases by displacing the metal ion and interfering with substrate binding
Resolution1.85 Å
Binding residue
(original residue number in PDB)		D211 D213 M214 S235 M266
Binding residue
(residue number reindexed from 1)		D149 D151 M152 S173 M204
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H233 M266 W300 E303 A343
Catalytic site (residue number reindexed from 1) H171 M204 W238 E241 A281
Enzyme Commision number 2.4.1.37: fucosylgalactoside 3-alpha-galactosyltransferase.
2.4.1.40: glycoprotein-fucosylgalactoside alpha-N-acetylgalactosaminyltransferase.
Gene Ontology
Molecular Function
GO:0016758 hexosyltransferase activity
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Cellular Component
External links
PDB RCSB:3u0x, PDBe:3u0x, PDBj:3u0x
PDBsum3u0x
PubMed
UniProtP16442|BGAT_HUMAN Histo-blood group ABO system transferase (Gene Name=ABO)

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