Structure of PDB 4y64 Chain A Binding Site BS02

Receptor Information
>4y64 Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQN
TTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVT
LGTGRQLSVLEVRAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVD
MEFRDHVGVEILTPLFGTLHPGFYGSSREAFTYERRPQSQAYIPKDEGDF
YYGGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRH
KPTKVLSPEYLWDQQLLGWPAVLRKLRFTAV
Ligand information
Ligand ID48C
InChIInChI=1S/C12H18N4O6/c1-5(13)10(20)14-4-6-8(18)9(19)11(22-6)16-3-2-7(17)15-12(16)21/h2-3,5-6,8-9,11,18-19H,4,13H2,1H3,(H,14,20)(H,15,17,21)/t5-,6-,8-,9-,11-/m1/s1
InChIKeyDKBBANYKDGGYBY-LODYRLCVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C(=O)NCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)N
OpenEye OEToolkits 1.9.2C[C@H](C(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)N
CACTVS 3.385C[CH](N)C(=O)NC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O
ACDLabs 12.01O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(N)C
CACTVS 3.385C[C@@H](N)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O
FormulaC12 H18 N4 O6
Name5'-(D-alanylamino)-5'-deoxyuridine
ChEMBL
DrugBank
ZINCZINC000263620356
PDB chain4y64 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4y64 Design of Glycosyltransferase Inhibitors: Serine Analogues as Pyrophosphate Surrogates?
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F121 I123 Y126 V184 D211 V212 D213
Binding residue
(residue number reindexed from 1)		F58 I60 Y63 V121 D148 V149 D150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.10,Ki=790uM
Enzymatic activity
Catalytic site (original residue number in PDB) H233 G266 W300 E303 A343
Catalytic site (residue number reindexed from 1) H170 G203 W237 E240 A280
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:0000166 nucleotide binding
GO:0003823 antigen binding
GO:0004380 glycoprotein-fucosylgalactoside alpha-N-acetylgalactosaminyltransferase activity
GO:0004381 fucosylgalactoside 3-alpha-galactosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0016758 hexosyltransferase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006486 protein glycosylation
GO:0030259 lipid glycosylation
Cellular Component
GO:0000139 Golgi membrane
GO:0005576 extracellular region
GO:0005794 Golgi apparatus
GO:0016020 membrane
GO:0031982 vesicle
GO:0032580 Golgi cisterna membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4y64, PDBe:4y64, PDBj:4y64
PDBsum4y64
PubMed
UniProtP16442|BGAT_HUMAN Histo-blood group ABO system transferase (Gene Name=ABO)

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