Structure of PDB 3sus Chain A Binding Site BS01

Receptor Information
>3sus Chain A (length=504) Species: 192895 (Paenibacillus sp. TS12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHSSGLVPRGSHMSQPSILPKPVSYTVGSGQFVLTKNASIFVAGNNVG
ETDELFNIGQALAKKLNASTGYTISVVKSNQPTAGSIYLTTVGGNAALGN
EGYDLITTSNQVTLTANKPEGVFRGNQTLLQLLPAGIEKNTVVSGVQWVI
PHSNISDKPEYEYRGLMLDVARHFFTVDEVKRQIDLASQYKINKFHMHLS
DDQGWRIEIKSWPDLIEIGSKGQVGGGPGGYYTQEQFKDIVSYAAERYIE
VIPEIDMPGHTNAALASYGELNPDGKRKAMRTDTAVGYSTLMPRAEITYQ
FVEDVISELAAISPSPYIHLGGDESNATSAADYDYFFGRVTAIANSYGKK
VVGWDPSDTSSGATSDSVLQNWTCSASTGTAAKAKGMKVIVSPANAYLDM
KYYSDSPIGLQWRGFVNTNRAYNWDPTDCIKGANIYGVESTLWTETFVTQ
DHLDYMLYPKLLSNAEVGWTARGDRNWDDFKERLIEHTPRLQNKGIKFFA
DPIV
Ligand information
Ligand IDGNL
InChIInChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1
InChIKeyDRHXTSWSUAJOJZ-JAJWTYFOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC1=N[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2S1)CO)O)O
CACTVS 3.370CC1=N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1
OpenEye OEToolkits 1.7.2CC1=NC2C(C(C(OC2S1)CO)O)O
ACDLabs 12.01N1=C(SC2OC(C(O)C(O)C12)CO)C
CACTVS 3.370CC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
FormulaC8 H13 N O4 S
Name(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
ChEMBLCHEMBL403756
DrugBank
ZINCZINC000012503894
PDB chain3sus Chain A Residue 2000 [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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PDB3sus Gaining insight into the inhibition of glycoside hydrolase family 20 exo-beta-N-acetylhexosaminidases using a structural approach
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R170 D321 E322 W370 Y395 D397 W410 W441 E443
Binding residue
(residue number reindexed from 1)		R172 D323 E324 W372 Y397 D399 W412 W443 E445
Annotation score1
Binding affinityMOAD: Ki=71uM
PDBbind-CN: -logKd/Ki=4.15,Ki=71uM
Enzymatic activity
Catalytic site (original residue number in PDB) L19 Y25 D321 E322
Catalytic site (residue number reindexed from 1) L21 Y27 D323 E324
Enzyme Commision number 3.2.1.52: beta-N-acetylhexosaminidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004563 beta-N-acetylhexosaminidase activity
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3sus, PDBe:3sus, PDBj:3sus
PDBsum3sus
PubMed22367352
UniProtD2KW09

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