Structure of PDB 4b4z Chain A Binding Site BS01

Receptor Information
>4b4z Chain A (length=466) 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
AIAVRLAEYAGHQAPE
Ligand information
Ligand IDBSF
InChIInChI=1S/C8H12BNO4S/c11-9(12)7-10-15(13,14)6-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2
InChIKeyTTWWUAQISBIHPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NCB(O)O)Cc1ccccc1
CACTVS 3.370OB(O)CN[S](=O)(=O)Cc1ccccc1
OpenEye OEToolkits 1.7.0B(CNS(=O)(=O)Cc1ccccc1)(O)O
FormulaC8 H12 B N O4 S
Name{[(benzylsulfonyl)amino]methyl}boronic acid
ChEMBLCHEMBL1231476
DrugBank
ZINC
PDB chain4b4z Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b4z Crystal Structure of a Complex between Actinomadura R39 Dd-Peptidase and a Boronate Inhibitor
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S49 K52 F297 S298 K410 T411 G412 T413
Binding residue
(residue number reindexed from 1)		S49 K52 F297 S298 K410 T411 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:4b4z, PDBe:4b4z, PDBj:4b4z
PDBsum4b4z
PubMed
UniProtP39045|DAC_ACTSP D-alanyl-D-alanine carboxypeptidase (Gene Name=dac)

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