Structure of PDB 4az5 Chain A Binding Site BS01

Receptor Information
>4az5 Chain A (length=434) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEKLAKKKIVSIDAGRKYFSPEQLKEIIDKAKHYGYTDLHLLVGNDGLRF
MLDDMSITANGKTYASDDVKRAIEKGTNDYYNDPNGNHLTESQMTDLINY
AKDKGIGLIPTVNSPGHMDAILNAMKELGIQNPNFSYFGKKSARTVDLDN
EQAVAFTKALIDKYAAYFAKKTEIFNIGLDEYANDATDAKGWSVLQADKY
YPNEGYPVKGYEKFIAYANDLARIVKSHGLKPMAFNDGIYYNSDTSFGSF
DKDIIVSMWTGGWGGYDVASSKLLAEKGHQILNTNDAWYYVLGRNADGQG
WYNLDQGLNGIKNTPITSVPKTEGADIPIIGGMVAAWADTPSARYSPSRL
FKLMRHFANANAEYFAADYESAEQALNEVPKDLNRYTAESVTAVKEAEKA
IRSLDSNLSRAQQDTIDQAIAKLQETVNNLTLTP
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 chain4az5 Chain A Residue 1615 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4az5 Inhibition of the Family 20 Glycoside Hydrolase Catalytic Modules in the Streptococcus Pneumoniae Exo-Beta-D-N-Acetylglucosaminidase, Strh.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		R196 H297 D360 E361 F415 W439 Y469 Y482 W517 D519
Binding residue
(residue number reindexed from 1)		R16 H117 D180 E181 F235 W259 Y289 Y302 W337 D339
Annotation score1
Binding affinityMOAD: Kd=1.02uM
PDBbind-CN: -logKd/Ki=5.99,Kd=1.02uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4az5, PDBe:4az5, PDBj:4az5
PDBsum4az5
PubMed24132305
UniProtP49610|STRH_STRPN Beta-N-acetylhexosaminidase (Gene Name=strH)

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