Structure of PDB 7k41 Chain A Binding Site BS01

Receptor Information
>7k41 Chain A (length=590) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSS
KKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTY
YALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLK
FYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVD
FVWAIHPGQDWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQK
QAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNP
SIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLG
PVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTW
KDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKA
FKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFK
LTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPG
VKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPH
Ligand information
Ligand IDVUA
InChIInChI=1S/C18H24N4/c1-15-9-13-22(14-10-15)17-8-12-20-18(21-17)19-11-7-16-5-3-2-4-6-16/h2-6,8,12,15H,7,9-11,13-14H2,1H3,(H,19,20,21)
InChIKeyFAHPWKWHSCNRBO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1CCN(CC1)c2ccnc(NCCc3ccccc3)n2
ACDLabs 12.01n2ccc(N1CCC(CC1)C)nc2NCCc3ccccc3
OpenEye OEToolkits 2.0.7CC1CCN(CC1)c2ccnc(n2)NCCc3ccccc3
FormulaC18 H24 N4
Name4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine
ChEMBLCHEMBL4757008
DrugBank
ZINC
PDB chain7k41 Chain A Residue 2602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7k41 Discovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G135 Y137 D242 Y282 V314 I315 W337 D344
Binding residue
(residue number reindexed from 1)		G134 Y136 D239 Y279 V311 I312 W334 D341
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.169: protein O-GlcNAcase.
Gene Ontology
Molecular Function
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:0005975 carbohydrate metabolic process
GO:0006517 protein deglycosylation
GO:1901135 carbohydrate derivative metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7k41, PDBe:7k41, PDBj:7k41
PDBsum7k41
PubMed33404239
UniProtQ89ZI2|OGA_BACTN O-GlcNAcase BT_4395 (Gene Name=BT_4395)

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