Structure of PDB 2j9p Chain B Binding Site BS01

Receptor Information
>2j9p Chain B (length=458) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DALSGQIDKILADHPALEGAMAGITVRSAETGAVLYEHSGDTRMRPASSL
KLLTAAAALSVLGENYSFTTEVRTDGTLKGKKLNGNLYLKGKGDPTLLPS
DFDKMAEILKHSGVKVIKGNLIGDDTWHDDMRLSPDMPWSDEYTYYGAPI
SALTASPNEDYDAGTVIVEVTPNQKEGEEPAVSVSPKTDYITIKNDAKTT
AAGSEKDLTIEREHGTNTITIEGSVPVDANKTKEWISVWEPAGYALDLFK
QSLKKQGITVKGDIKTGEAPSSSDVLLSHRSMPLSKLFVPFMKLSNNGHA
EVLVKEMGKVKKGEGSWEKGLEVLNSTLPEFGVDSKSLVLRDGSGISHID
AVSSDQLSQLLYDIQDQSWFSAYLNSLPVAGNPDRMVGGTLRNRMKGTPA
QGKVRAKTGSLSTVSSLSGYAETKSGKKLVFSILLNGLIDEEDGKDIEDQ
IAVILANQ
Ligand information
Ligand IDREZ
InChIInChI=1S/C10H18N2O5/c1-6(9(14)15)12-8(13)5-3-2-4-7(11)10(16)17/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m1/s1
InChIKeyGMHVWLJCMCGBKZ-RNFRBKRXSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(NC(=O)CCCCC(N)C(=O)O)C
CACTVS 3.341C[CH](NC(=O)CCCC[CH](N)C(O)=O)C(O)=O
CACTVS 3.341C[C@@H](NC(=O)CCCC[C@@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H](C(=O)O)NC(=O)CCCC[C@H](C(=O)O)N
OpenEye OEToolkits 1.5.0CC(C(=O)O)NC(=O)CCCCC(C(=O)O)N
FormulaC10 H18 N2 O5
Name(2R)-2-AMINO-7-{[(1R)-1-CARBOXYETHYL]AMINO}-7-OXOHEPTANOIC ACID
ChEMBL
DrugBank
ZINCZINC000058649965
PDB chain2j9p 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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PDB2j9p Crystal structure of the Bacillus subtilis penicillin-binding protein 4a, and its complex with a peptidoglycan mimetic peptide.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		S52 D145 Y150 N301 I350 H352 G413 S414 L415 S416
Binding residue
(residue number reindexed from 1)		S48 D141 Y146 N297 I346 H348 G409 S410 L411 S412
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.16.4: serine-type D-Ala-D-Ala carboxypeptidase.
Gene Ontology
Molecular Function
GO:0004185 serine-type carboxypeptidase activity
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:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005576 extracellular region
GO:0016020 membrane
GO:0045121 membrane raft

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2j9p, PDBe:2j9p, PDBj:2j9p
PDBsum2j9p
PubMed17582436
UniProtP39844|DACC_BACSU D-alanyl-D-alanine carboxypeptidase DacC (Gene Name=dacC)

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