Structure of PDB 8tjc Chain A Binding Site BS02

Receptor Information
>8tjc Chain A (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAYWNREQEKLNRQYNPILSMISHLNYCEPDLRVTSVVTGFNNLPDRFKD
FLLYLRCRNYSLLIDQPDKCAKKPFLLLAIKSLTPHFARRQAIRESWGQE
SNAGNQTVVRVFLLGQTPPEDNHPDLSDMLKFESEKHQDILMWNYRDTFF
NLSLKEVLFLRWVSTSCPDTEFVFKGDDDVFVNTHHILNYLNSLSKTKAK
DLFIGDVIHNAGPHRDKKLKYYIPEVVYSGLYPPYAGGGGFLYSGHLALR
LYHITDQVHLYPIDDVYTGMCLQKLGLVPEKHKGFRTFDIEEKNKNNICS
YVDLMLVHSRKPQEMIDIWSQLQSAHLKC
Ligand information
Ligand IDHI8
InChIInChI=1S/C23H26N4O2/c1-14(22(2,3)4)27-18-13-15(11-12-17(18)24-21(27)29)19-25-20(28)23(5,26-19)16-9-7-6-8-10-16/h6-14H,1-5H3,(H,24,29)(H,25,26,28)/t14-,23+/m1/s1
InChIKeyAYFDMSNHRFJPTL-FATZIPQQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(C)(C)C)N1c2cc(ccc2NC1=O)C3=NC(=O)C(N3)(C)c4ccccc4
ACDLabs 12.01O=C1N=C(NC1(C)c1ccccc1)c1ccc2NC(=O)N(c2c1)C(C)C(C)(C)C
CACTVS 3.385C[C@@H](N1C(=O)Nc2ccc(cc12)C3=NC(=O)[C@@](C)(N3)c4ccccc4)C(C)(C)C
OpenEye OEToolkits 2.0.7C[C@H](C(C)(C)C)N1c2cc(ccc2NC1=O)C3=NC(=O)[C@](N3)(C)c4ccccc4
CACTVS 3.385C[CH](N1C(=O)Nc2ccc(cc12)C3=NC(=O)[C](C)(N3)c4ccccc4)C(C)(C)C
FormulaC23 H26 N4 O2
Name(6M)-1-[(2R)-3,3-dimethylbutan-2-yl]-6-[(5S)-5-methyl-4-oxo-5-phenyl-4,5-dihydro-1H-imidazol-2-yl]-1,3-dihydro-2H-benzimidazol-2-one
ChEMBL
DrugBank
ZINC
PDB chain8tjc Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8tjc Imidazolone as an Amide Bioisostere in the Development of beta-1,3- N -Acetylglucosaminyltransferase 2 (B3GNT2) Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S150 L151 D215 F217 L220 K223 D245 K288
Binding residue
(residue number reindexed from 1)		S82 L83 D147 F149 L152 K155 D177 K220
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
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Biological Process
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Cellular Component
External links
PDB RCSB:8tjc, PDBe:8tjc, PDBj:8tjc
PDBsum8tjc
PubMed37988652
UniProtQ9NY97|B3GN2_HUMAN N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (Gene Name=B3GNT2)

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