Structure of PDB 2exa Chain A Binding Site BS01

Receptor Information
>2exa Chain A (length=443) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YITQLPAGANLALMVQKVGASAPAIDYHSQQMALPASTQKVITALAALIQ
LGPDFRFTTTLETKGNVENGVLKGDLVARFGADPTLKRQDIRNMVATLKK
SGVNQIDGNVLIDTSIFASHDKAPGWPWNDMTQCFSAPPAAAIVDRNCFS
VSLYSAPKPGDMAFIRVASYYPVTMFSQVRTLPRGSAEAQYCELDVVPGD
LNRFTLTGCLPQRSEPLPLAFAVQDGASYAGAILKYELKQAGITWSGTLL
RQTQVNEPGTVVASKQSAPLHDLLKIMLKKSDNMIADTVFRMIGHARFNV
PGTWRAGSDAVRQILRQQAGVDIGNTIIADGSGLSRHNLIAPATMMQVLQ
YIAQHDNELNFISMLPLAGYDGSLQYRAGLHQAGVDGKVSAKTGSLQGVY
NLAGFITTASGQRMAFVQYLSGYARIPLVRFESRLYKDIYQNN
Ligand information
Ligand IDDGF
InChIInChI=1S/C12H17NO5S/c1-6(15)7(5-14)11-13-9(12(16)17)10(19-11)8-3-2-4-18-8/h5-8,10-11,15H,2-4H2,1H3,(H,16,17)/t6-,7-,8-,10+,11-/m1/s1
InChIKeyFHQOUTNMKXYVEY-MKSGQPMJSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C@@H](O)[C@@H](C=O)[C@H]1S[C@@H]([C@H]2CCCO2)C(=N1)C(O)=O
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C=O)[C@@H]1N=C(C(S1)[C@H]2CCCO2)C(=O)O)O
OpenEye OEToolkits 1.7.6CC(C(C=O)C1N=C(C(S1)C2CCCO2)C(=O)O)O
CACTVS 3.370C[CH](O)[CH](C=O)[CH]1S[CH]([CH]2CCCO2)C(=N1)C(O)=O
ACDLabs 12.01O=C(O)C1=NC(SC1C2OCCC2)C(C=O)C(O)C
FormulaC12 H17 N O5 S
Name(2R,5R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid;
FAROPENEM PRODUCT, BOUND FORM
ChEMBL
DrugBank
ZINCZINC000584905526
PDB chain2exa Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2exa Crystal structure of penicillin binding protein 4 (dacB) from Escherichia coli, both in the native form and covalently linked to various antibiotics
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S62 S306 N308 L359 G419 S420
Binding residue
(residue number reindexed from 1)		S37 S281 N283 L334 G394 S395
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.16.4: serine-type D-Ala-D-Ala carboxypeptidase.
3.4.21.-
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0004180 carboxypeptidase activity
GO:0004185 serine-type carboxypeptidase activity
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008658 penicillin binding
GO:0009002 serine-type D-Ala-D-Ala carboxypeptidase activity
GO:0016787 hydrolase activity
Biological Process
GO:0000270 peptidoglycan metabolic process
GO:0006508 proteolysis
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0043093 FtsZ-dependent cytokinesis
GO:0046677 response to antibiotic
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005886 plasma membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2exa, PDBe:2exa, PDBj:2exa
PDBsum2exa
PubMed16411754
UniProtP24228|DACB_ECOLI D-alanyl-D-alanine carboxypeptidase DacB (Gene Name=dacB)

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