Structure of PDB 8tic Chain B Binding Site BS01

Receptor Information
>8tic Chain B (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEAYWNREQEKLNRQYNPILSMLISHLNYCEPDLRVTSVVTGFNNLPDRF
KDFLLYLRCRNYSLLIDQPDKCAKKPFLLLAIKSLTPHFARRQAIRESWG
QESNAGNQTVVRVFLLGQTPPEDNHPDLSDMLKFESEKHQDILMWNYRDT
FFNLSLKEVLFLRWVSTSCPDTEFVFKGDDDVFVNTHHILNYLNSLSKTK
AKDLFIGDVIHNAGPHRDKKLKYYIPEVVYSGLYPPYAGGGGFLYSGHLA
LRLYHITDQVHLYPIDDVYTGMCLQKLGLVPEKHKGFRTFDIEEKNKNNI
CSYVDLMLVHSRKPQEMIDIWSQLQSAHLKC
Ligand information
Ligand IDFKX
InChIInChI=1S/C12H14N2O3/c1-7(2)6-14-10-5-8(11(15)16)3-4-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyLBPMNHWGWCEKQH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CN1C(=O)Nc2ccc(cc12)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CN1c2cc(ccc2NC1=O)C(=O)O
ACDLabs 12.01O=C(O)c1ccc2NC(=O)N(CC(C)C)c2c1
FormulaC12 H14 N2 O3
Name3-(2-methylpropyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8tic Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8tic Imidazolone as an Amide Bioisostere in the Development of beta-1,3- N -Acetylglucosaminyltransferase 2 (B3GNT2) Inhibitors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K149 L151 D215 F217 L220 K223 D245 D246 K288
Binding residue
(residue number reindexed from 1)		K83 L85 D149 F151 L154 K157 D179 D180 K222
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.1.149: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008499 UDP-galactose:beta-N-acetylglucosamine beta-1,3-galactosyltransferase activity
GO:0008532 N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0016758 hexosyltransferase activity
Biological Process
GO:0006486 protein glycosylation
GO:0006493 protein O-linked glycosylation
GO:0007411 axon guidance
GO:0007608 sensory perception of smell
GO:0016266 O-glycan processing
GO:0018146 keratan sulfate biosynthetic process
GO:0030311 poly-N-acetyllactosamine biosynthetic process
GO:1990830 cellular response to leukemia inhibitory factor
Cellular Component
GO:0000139 Golgi membrane
GO:0005794 Golgi apparatus
GO:0016020 membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8tic, PDBe:8tic, PDBj:8tic
PDBsum8tic
PubMed37988652
UniProtQ9NY97|B3GN2_HUMAN N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (Gene Name=B3GNT2)

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