Structure of PDB 5fl1 Chain A Binding Site BS01

Receptor Information
>5fl1 Chain A (length=703) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLQPPPQQLIVNKTIDLPAVYQLNGGEEANPHAVKVLKELLSSKKGMLIS
IGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFA
QLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKM
NTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHP
GQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELL
NYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIM
WTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGN
DTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIR
TILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGK
NYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEM
GEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTAT
RVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMISNVEQIKNLPLQ
VKANRVLISPANEVVKWAAGNSVEIELDAIYPGENIQINFGCTWGRLEIS
TDGKEWKTVDLKQKESRLSAGLQKAPVKFVRFTNVSDEEQQVYLRQFVLT
IEK
Ligand information
Ligand IDDV1
InChIInChI=1S/C10H16N2O4S/c1-2-3-11-10-12-6-8(15)7(14)5(4-13)16-9(6)17-10/h2,5-9,13-15H,1,3-4H2,(H,11,12)/t5-,6-,7-,8-,9-/m1/s1
InChIKeyRFYRJQYZBZAHNY-JGKVKWKGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C=CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
CACTVS 3.385OC[CH]1O[CH]2SC(=N[CH]2[CH](O)[CH]1O)NCC=C
OpenEye OEToolkits 1.7.6C=CCNC1=NC2C(C(C(OC2S1)CO)O)O
CACTVS 3.385OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)NCC=C
FormulaC10 H16 N2 O4 S
Name(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]thiazole-6,7-diol;
Propyleneaminothiazoline
ChEMBL
DrugBank
ZINCZINC000117461554
PDB chain5fl1 Chain A Residue 1716 [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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PDB5fl1 Analysis of transition state mimicry by tight binding aminothiazoline inhibitors provides insight into catalysis by humanO-GlcNAcase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G135 K166 D242 C278 Y282 M308 T310 W337 N339 D344
Binding residue
(residue number reindexed from 1)		G127 K158 D234 C270 Y274 M300 T302 W329 N331 D336
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.49,Ki=3.2nM
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:5fl1, PDBe:5fl1, PDBj:5fl1
PDBsum5fl1
PubMed29997861
UniProtQ89ZI2|OGA_BACTN O-GlcNAcase BT_4395 (Gene Name=BT_4395)

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