Structure of PDB 4azc Chain B Binding Site BS01

Receptor Information
>4azc Chain B (length=421) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMEKLAKNKVISIDAGRKYFTLNQLKRIVDKASELGYSDVHLLLGNDG
LRFLLDDMTITANGKTYASDDVKKAIIEGTKAYYDDPNGTALTQAEVTEL
IEYAKSKDIGLIPAINSPGHMDAMLVAMEKLGIKNPQAHFDKVSKTTMDL
KNEEAMNFVKALIGKYMDFFAGKTKIFNFGTDEYANDATSAQGWYYLKWY
QLYGKFAEYANTLAAMAKERGLQPMAFNDGFYYEDKDDVQFDKDVLISYW
SKGWWGYNLASPQYLASKGYKFLNTNGDWYYILGQKPEDGGGFLKKAIEN
TGKTPFNQLASTKYPEVDLPTVGSMLSIWADRPSAEYKEEEIFELMTAFA
DHNKDYFRANYNALREELAKIPTNLEGYSKESLEALDAAKTALNYNLNRN
KQAELDTLVANLKAALQGLKP
Ligand information
Ligand IDNGW
InChIInChI=1S/C8H15NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h3-12H,2H2,1H3/t3-,4+,5+,6+,7+,8+/m0/s1
InChIKeyXWPUWEBFKDEDIF-GUHFPMLUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1NC2C(C(C(OC2S1)CO)O)O
CACTVS 3.385C[CH]1N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
CACTVS 3.385C[C@H]1N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
OpenEye OEToolkits 1.9.2C[C@H]1N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
ACDLabs 12.01O1C(C(O)C(O)C2NC(SC12)C)CO
FormulaC8 H15 N O4 S
Name(2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-diol
ChEMBL
DrugBank
ZINCZINC000024610608
PDB chain4azc Chain B Residue 2044 [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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PDB4azc Inhibition of the Family 20 Glycoside Hydrolase Catalytic Modules in the Streptococcus Pneumoniae Exo-Beta-D-N-Acetylglucosaminidase, Strh.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		R641 D804 E805 F849 W872 Y902 I904 W951 D953
Binding residue
(residue number reindexed from 1)		R19 D182 E183 F227 W250 Y280 I282 W329 D331
Annotation score1
Binding affinityMOAD: Kd=1.38uM
Enzymatic activity
Enzyme Commision number 3.2.1.52: beta-N-acetylhexosaminidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4azc, PDBe:4azc, PDBj:4azc
PDBsum4azc
PubMed24132305
UniProtP49610|STRH_STRPN Beta-N-acetylhexosaminidase (Gene Name=strH)

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