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Structure of PDB 5m7u Chain A Binding Site BS01

Receptor Information >5m7u Chain A (length=448) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] RFLCGVVEGFYGRPWVMEQRKELFRRLQKWELNTYLYAPKDDYKHRMFWR EMYSVEEAEQLMTLISAAREYEIEFIYAISPGLDITFSNPKEVSTLKRKL DQVSQFGCRSFALLFDDIDHNMCAADKEVFSSFAHAQVSITNEIYQYLGE PETFLFCPTEYCGTFCYPNVSQSPYLRTVGEKLLPGIEVLWTGPKVVSKE IPVESIEEVSKIIKRAPVIWDNIHANDYDQKRLFLGPYKGRSTELIPRLK GVLTNPNCEFEANYVAIHTLATWYKSNMNDVLYSPQMALKLALTEWLQEF GVPHQFVPGPNEKPLYTAEPVTLEDLQLLADLFYLPYEHGPKGAQMLREF QWLRANSSVVSSEKIEEWRSRAAKFEEMCGLVMGMFTRLSNCANRTILYD MYSYVWDIKSIMSMVKSFVQWLGCLIGDQEPWAFRGGLAGEFQRLLPI

Ligand information Ligand ID XHA InChI InChI=1S/C18H25F3N2O4/c1-22-15(25)9-13-16(26)17(27)14(10-24)23(13)7-3-5-11-4-2-6-12(8-11)18(19,20)21/h2,4,6,8,13-14,16-17,24,26-27H,3,5,7,9-10H2,1H3,(H,22,25)/t13-,14-,16+,17-/m1/s1 InChIKey CCWQIKVWFWMBMG-TXCZRRACSA-N SMILES Software SMILES CACTVS 3.385 CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCc2cccc(c2)C(F)(F)F OpenEye OEToolkits 2.0.6 CNC(=O)CC1C(C(C(N1CCCc2cccc(c2)C(F)(F)F)CO)O)O OpenEye OEToolkits 2.0.6 CNC(=O)C[C@@H]1[C@@H]([C@@H]([C@H](N1CCCc2cccc(c2)C(F)(F)F)CO)O)O CACTVS 3.385 CNC(=O)C[CH]1[CH](O)[CH](O)[CH](CO)N1CCCc2cccc(c2)C(F)(F)F Formula C18 H25 F3 N2 O4 Name 2-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]-~{N}-methyl-ethanamide ChEMBL DrugBank ZINC PDB chain 5m7u Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 5m7u Structural and functional insight into human O-GlcNAcase. Resolution 2.3 Å Binding residue (original residue number in PDB) G67 Y69 D174 D175 Y219 W278 N280 D285 N313 Binding residue (residue number reindexed from 1) G9 Y11 D116 D117 Y161 W220 N222 D227 N255 Annotation score 1 Binding affinity MOAD: Ki=8nM PDBbind-CN: -logKd/Ki=8.10,Ki=8nM

Enzymatic activity Enzyme Commision number 3.2.1.169: protein O-GlcNAcase.

Gene Ontology Molecular Function GO:0004415 hyalurononglucosaminidase activity GO:0015929 hexosaminidase activity GO:0016231 beta-N-acetylglucosaminidase activity GO:0016798 hydrolase activity, acting on glycosyl bonds GO:0042802 identical protein binding GO:0102571 [protein]-3-O-(N-acetyl-D-glucosaminyl)-L-serine/L-threonine O-N-acetyl-alpha-D-glucosaminase activity

	Biological Process
GO:0006044	N-acetylglucosamine metabolic process
GO:0006493	protein O-linked glycosylation
GO:0006516	glycoprotein catabolic process
GO:0006517	protein deglycosylation
GO:0009100	glycoprotein metabolic process
GO:1901135	carbohydrate derivative metabolic process

	Cellular Component
GO:0005634	nucleus
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0016020	membrane

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