Structure of PDB 2wke Chain C Binding Site BS01

Receptor Information
>2wke Chain C (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 C 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 Y147 S298 G412 T413
Binding residue
(residue number reindexed from 1)		S49 Y147 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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