Structure of PDB 3v0l Chain A Binding Site BS02

Receptor Information
>3v0l Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNT
TIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTL
GTGRQLSVLEVRAWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFR
DHVGVEILTPLFGTLHPGFYGSSREAFTYERRPQSQAYIPKDEGDFYYGG
AFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTK
VLSPEYLWDQQLLGWPAVLRKLRFTAVP
Ligand information
Ligand ID2GW
InChIInChI=1S/C21H28N2O17P2/c24-7-11-13(25)15(27)17(29)20(38-11)39-42(34,35)40-41(32,33)36-8-12-14(26)16(28)19(37-12)23-6-10(18(30)22-21(23)31)9-4-2-1-3-5-9/h1-6,11-17,19-20,24-29H,7-8H2,(H,32,33)(H,34,35)(H,22,30,31)/t11-,12-,13+,14-,15+,16-,17-,19-,20-/m1/s1
InChIKeyMBQWFWCBPKCMTC-ATMROTIPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=CN(C(=O)NC2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=CN(C(=O)NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=C(C(=O)NC3=O)c4ccccc4)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01O=C2C(c1ccccc1)=CN(C(=O)N2)C3OC(C(O)C3O)COP(=O)(OP(=O)(OC4OC(C(O)C(O)C4O)CO)O)O
CACTVS 3.370OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=C(C(=O)NC3=O)c4ccccc4)[C@H](O)[C@@H](O)[C@H]1O
FormulaC21 H28 N2 O17 P2
Name5-phenyl-uridine-5'-alpha-d-galactosyl-diphosphate
ChEMBLCHEMBL2070375
DrugBank
ZINCZINC000084710395
PDB chain3v0l Chain A Residue 450 [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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PDB3v0l Base-modified Donor Analogues Reveal Novel Dynamic Features of a Glycosyltransferase.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F121 A122 I123 Y126 W181 R188 D211 V212 D213 G267 A268 W300 H301 D302
Binding residue
(residue number reindexed from 1)		F57 A58 I59 Y62 W114 R121 D144 V145 D146 G200 A201 W233 H234 D235
Annotation score3
Binding affinityMOAD: Ki=3uM
PDBbind-CN: -logKd/Ki=5.52,Ki=3.0uM
Enzymatic activity
Catalytic site (original residue number in PDB) H233 G266 W300 E303 A343
Catalytic site (residue number reindexed from 1) H166 G199 W233 E236 A276
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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Biological Process
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Cellular Component
External links
PDB RCSB:3v0l, PDBe:3v0l, PDBj:3v0l
PDBsum3v0l
PubMed23836908
UniProtP16442|BGAT_HUMAN Histo-blood group ABO system transferase (Gene Name=ABO)

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