Structure of PDB 4kc2 Chain A Binding Site BS02

Receptor Information
>4kc2 Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIGEFMVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNE
QFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPA
AVPRVTLGTGRQLSVLEVRAYKRWQDVSMRRMEMISDFCERRFLSEVDYL
VCVDVDMEFRDHVGVEILTPLFGTLHPGFYGSSREAFTYERRPQSQAYIP
KDEGDFYYGGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLN
KYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPK
Ligand information
Ligand IDWS2
InChIInChI=1S/C22H28N4O12/c27-7-12-15(30)16(31)18(33)21(38-12)36-8-9-2-1-3-10(24-9)19(34)23-6-11-14(29)17(32)20(37-11)26-5-4-13(28)25-22(26)35/h1-5,11-12,14-18,20-21,27,29-33H,6-8H2,(H,23,34)(H,25,28,35)/t11-,12-,14-,15+,16+,17-,18+,20-,21-/m1/s1
InChIKeyKPOTWZYLDCHCIG-GBMKPDNQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(nc(c1)C(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO[C@H]4[C@H]([C@H]([C@H]([C@H](O4)CO)O)O)O
CACTVS 3.385OC[CH]1O[CH](OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@@H](OCc2cccc(n2)C(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.6c1cc(nc(c1)C(=O)NCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)COC4C(C(C(C(O4)CO)O)O)O
ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(ccc3)COC4OC(C(O)C(O)C4O)CO
FormulaC22 H28 N4 O12
Name6-(1-beta-D-Galactopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide
ChEMBL
DrugBank
ZINCZINC000263620665
PDB chain4kc2 Chain A Residue 403 [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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PDB4kc2 Design of glycosyltransferase inhibitors: pyridine as a pyrophosphate surrogate.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F121 A122 I123 Y126 W181 V184 R188 D211 V212 D213
Binding residue
(residue number reindexed from 1)		F64 A65 I66 Y69 W124 V127 R131 D154 V155 D156
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=3.31,IC50=493uM
Enzymatic activity
Catalytic site (original residue number in PDB) H233 G266 W300 E303 A343
Catalytic site (residue number reindexed from 1) H176 G209 W243 E246 A286
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:4kc2, PDBe:4kc2, PDBj:4kc2
PDBsum4kc2
PubMed24108680
UniProtP16442|BGAT_HUMAN Histo-blood group ABO system transferase (Gene Name=ABO)

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