Structure of PDB 3it9 Chain B Binding Site BS01

Receptor Information
>3it9 Chain B (length=345) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APSVDARAWILMDYASGKVLAEGNADEKLDPASLTKIMTSYVVGQALKAD
KIKLTDMVTVGKDAWATGNPALRGSSVMFLKPGDQVSVADLNKGVIIQSG
NDACIALADYVAGSQESFIGLMNGYAKKLGLTNTTFQTVHGLDAPGQFST
ARDMALLGKALIHDVPEEYAIHKEKEFTFNKIRQPNRNRLLWSSNLNVDG
MKTGTTAGAGYNLVASATQGDMRLISVVLGAKTDRIRFNESEKLLTWGFR
FFETVTPIKPDATFVTQRVWFGDKSEVNLGAGEAGSVTIPRGQLKNLKAS
YTLTEPQLTAPLKKGQVVGTIDFQLNGKSIEQRPLIVMENVEEGG
Ligand information
Ligand IDGLC
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKeyWQZGKKKJIJFFOK-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-glucopyranose;
alpha-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL423707
DrugBank
ZINCZINC000003861213
PDB chain3it9 Chain F Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3it9 Crystal structures of penicillin-binding protein 6 from Escherichia coli.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R196 W199
Binding residue
(residue number reindexed from 1)		R189 W192
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.16.4: serine-type D-Ala-D-Ala carboxypeptidase.
Gene Ontology
Molecular Function
GO:0004180 carboxypeptidase activity
GO:0008233 peptidase activity
GO:0008658 penicillin binding
GO:0009002 serine-type D-Ala-D-Ala carboxypeptidase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0006508 proteolysis
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0009410 response to xenobiotic stimulus
GO:0071555 cell wall organization
Cellular Component
GO:0005886 plasma membrane
GO:0030288 outer membrane-bounded periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3it9, PDBe:3it9, PDBj:3it9
PDBsum3it9
PubMed19807181
UniProtP08506|DACC_ECOLI D-alanyl-D-alanine carboxypeptidase DacC (Gene Name=dacC)

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