Structure of PDB 2wke Chain B Binding Site BS01

Receptor Information
>2wke Chain B (length=465) Species: 72570 (Actinomadura sp. R39) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLTELREDIDAILEDPALEGAVSGVVVVDTATGEELYSRDGGEQLLPASN
MKLFTAAAALEVLGADHSFGTEVAAESAPGRRGEVQDLYLVGRGDPTLSA
EDLDAMAAEVAASGVRTVRGDLYADDTWFDSERLVDDWWPEDEPYAYSAQ
ISALTVAHGERFDTGVTEVSVTPAAEGEPADVDLGAAEGYAELDNRAVTG
AAGSANTLVIDRPVGTNTIAVTGSLPADAAPVTALRTVDEPAALAGHLFE
EALESNGVTVKGDVGLGGVPADWQDAEVLADHTSAELSEILVPFMKFSNN
GHAEMLVKSIGQETAGAGTWDAGLVGVEEALSGLGVDTAGLVLNDGSGLS
RGNLVTADTVVDLLGQAGSAPWAQTWSASLPVAGESDPFVGGTLANRMRG
TAAEGVVEAKTGTMSGVSALSGYVPGPEGELAFSIVNNGHSGPAPLAVQD
AIAVRLAEYAGHQAP
Ligand information
Ligand IDBIY
InChIInChI=1S/C8H11NO4S/c1-8(2)5(7(12)13)9-3-4(14-8)6(10)11/h3,5,9H,1-2H3,(H,10,11)(H,12,13)/t5-/m0/s1
InChIKeyVSZLPINYHQLOJH-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC1([C@@H](NC=C(S1)C(=O)O)C(=O)O)C
CACTVS 3.352CC1(C)SC(=CN[C@H]1C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C=1SC(C)(C)C(C(=O)O)NC=1
CACTVS 3.352CC1(C)SC(=CN[CH]1C(O)=O)C(O)=O
OpenEye OEToolkits 1.6.1CC1(C(NC=C(S1)C(=O)O)C(=O)O)C
FormulaC8 H11 N O4 S
Name(3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicarboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain2wke Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wke Structural Basis of the Inhibition of Class a Beta-Lactamases and Penicillin-Binding Proteins by 6-Beta-Iodopenicillanate.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S49 S298 G412 T413
Binding residue
(residue number reindexed from 1)		S49 S298 G412 T413
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:0004185 serine-type carboxypeptidase activity
GO:0009002 serine-type D-Ala-D-Ala carboxypeptidase activity
Biological Process
GO:0000270 peptidoglycan metabolic process
GO:0006508 proteolysis
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0046677 response to antibiotic
GO:0071555 cell wall organization
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2wke, PDBe:2wke, PDBj:2wke
PDBsum2wke
PubMed19919161
UniProtP39045|DAC_ACTSP D-alanyl-D-alanine carboxypeptidase (Gene Name=dac)

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