Structure of PDB 4y62 Chain A Binding Site BS02

Receptor Information
>4y62 Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNT
TIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTL
GTGRQLSVLEVRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRD
HVGVEILTPLFGTLHPGFYGSSREAFTYERRPQSQAYIPKDEGDFYYGGA
FFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKV
LSPEYLWDQQLLGWPAVLRKLRFTAVP
Ligand information
Ligand ID48E
InChIInChI=1S/C20H22N6O7/c27-10-13(26-9-12(23-24-26)11-4-2-1-3-5-11)18(31)21-8-14-16(29)17(30)19(33-14)25-7-6-15(28)22-20(25)32/h1-7,9,13-14,16-17,19,27,29-30H,8,10H2,(H,21,31)(H,22,28,32)/t13-,14-,16-,17-,19-/m1/s1
InChIKeyFHKBVNPNDGIXHL-RKVZRBGQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cn(nn2)[C@H](CO)C(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O
CACTVS 3.385OC[C@@H](n1cc(nn1)c2ccccc2)C(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cn(nn2)C(CO)C(=O)NCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O
CACTVS 3.385OC[CH](n1cc(nn1)c2ccccc2)C(=O)NC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O
ACDLabs 12.01O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(n4nnc(c3ccccc3)c4)CO
FormulaC20 H22 N6 O7
Name5'-deoxy-5'-{[(2R)-3-hydroxy-2-(4-phenyl-1H-1,2,3-triazol-1-yl)propanoyl]amino}uridine
ChEMBL
DrugBank
ZINCZINC000263620414
PDB chain4y62 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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PDB4y62 Design of Glycosyltransferase Inhibitors: Serine Analogues as Pyrophosphate Surrogates?
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F121 I123 Y126 W181 S185 D211 V212 D213 H301
Binding residue
(residue number reindexed from 1)		F57 I59 Y62 W113 S117 D143 V144 D145 H233
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.95,IC50=1133uM
Enzymatic activity
Catalytic site (original residue number in PDB) H233 G266 W300 E303 A343
Catalytic site (residue number reindexed from 1) H165 G198 W232 E235 A275
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:4y62, PDBe:4y62, PDBj:4y62
PDBsum4y62
PubMed
UniProtP16442|BGAT_HUMAN Histo-blood group ABO system transferase (Gene Name=ABO)

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