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Showing drug card for Penicillin G Acyl-Serine (DB02968)

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Version 2.5
Creation Date 2005-06-13 13:24:05
Update Date 2008-08-26 16:23:53
Primary Accession Number DB02968
Secondary Accession Number
  • EXPT02561
Name Penicillin G Acyl-Serine
Drug Type
  • Experimental
  • Small Molecule
Description Not Available
Synonyms Not Available
Brand Names Not Available
Brand Mixtures Not Available
Chemical IUPAC Name 2-[2-(2-amino-2-carboxylatoethoxy)-2-oxo-1-(1-phenylacetamido)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
Chemical Formula C19H23N3O7S
Chemical Structure Structure
CAS Registry Number Not Available
InChI Identifier InChI=1/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/fC19H23N3O7S/h21H/q-2
InChI Key USNINKBPBVKHHZ-PIJJENTPCC
KEGG Drug Not Available
KEGG Compound Not Available
PubChem Compound Not Available
PubChem Substance Not Available
ChEBI ID Not Available
PharmGKB ID Not Available
HET ID PG1 Link Image
GenBank ID Not Available
Drug ID Number [DIN] Not Available
RxList Link Not Available
PDRhealth Link Not Available
Wikipedia Link Not Available
FDA Label Not Available
Material Safety Data Sheet (MSDS) Not Available
Synthesis Reference Not Available
Average Molecular Weight 437.4670
Monoisotopic Molecular Weight 437.1257
State Solid
Melting Point Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 7.05e-01 mg/mL Calculated using ALOGPS
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP 0.78 Calculated using ALOGPS
Experimental LogS Not Available
Predicted LogS -2.83 Calculated using ALOGPS
Experimental Caco2 Permeability Not Available
pKa/Isoelectric Point Not Available
Mass Spectrum Not Available
MOL File Show Link Image | Download Link Image
SDF File Show Link Image | Download Link Image
PDB File Show Link Image | Download Link Image
2D Structure
3D Structure
Experimental PDB ID 1XA7 Link Image
Experimental PDB File Show
Experimental PDB Structure
Isomeric SMILES CC1(C)S[C@H](N[C@H]1C([O-])=O)[C@@H](NC(=O)CC1=CC=CC=C1)C(=O)OC[C@@H](N)C([O-])=O
Canonical SMILES CC1(C)SC(NC1C([O-])=O)C(NC(=O)CC1=CC=CC=C1)C(=O)OCC(N)C([O-])=O
Drug Category Not Available
ATC Codes Not Available
AHFS Codes Not Available
Indication Not Available
Pharmacology Not Available
Mechanism of Action Not Available
Absorption Not Available
Toxicity Not Available
Protein Binding Not Available
Biotransformation Not Available
Half Life Not Available
Dosage Forms Not Available
Patient Information Not Available
Contraindications Not Available
Interactions Not Available
Drug Interactions Not Available
Food Interactions Not Available
Pathways Not Available
General References Not Available
Organisms Affected Not Available
Targets
  1. Regulatory protein blaR1
  2. Beta-lactam-inducible penicillin-binding protein
Drug Target 1 [top]
Target 1 ID 3010
Target 1 Name Regulatory protein blaR1
Target 1 Synonyms Not Available
Target 1 Gene Name blaR1
Target 1 Protein Sequence >Regulatory protein blaR1 
MAKLLIMSIVSFCFIFLLLLFFRYILKRYFNYMLNYKVWYLTLLAGLIPFIPIKFSLFKF
NNVNNQAPTVESKSHDLNHNINTTKPIQEFATDIHKFNWDSIDNISTVIWIVLVIILSFK
FLKALLYLKYLKKQSLYLNENEKNKIDTILFNHQYKKNIVIRKAETIQSPITFWYGKYII
LIPSSYFKSVIDKRLKYIILHEYAHAKNRDTLHLIIFNIFSIIMSYNPLVHIVKRKIIHD
NEVEADRFVLNNINKNEFKTYAESIMDSVLNVPFFNKNILSHSFNGKKSLLKRRLINIKE
ANLKKQSKLILIFICIFTFLLMVIQSQFLMGQSITDYNYKKPLHNDYQILDKSKIFGSNS
GSFVMYSMKKDKYYIYNEKESRKRYSPNSTYKIYLAMFGLDRHIINDENSRMSWNHKHYP
FDAWNKEQDLNTAMQNSVNWYFERISDQIPKNYTATQLKQLNYGNKNLGSYKSYWMEDSL
KISNLEQVIVFKNMMEQNNHFSKKAKNQLSSSLLIKKNEKYELYGKTGTGIVNGKYNNGW
FVGYVITNHDKYYFATHLSDGKPSGKNAELISEKILKEMGVLNGQ
Target 1 Number of Residues 594
Target 1 Molecular Weight 69246
Target 1 Theoretical pI 10.12
Target 1 GO Classification
Function
binding
drug binding
penicillin binding
Process
physiological process
cellular physiological process
cell organization and biogenesis
external encapsulating structure organization and biogenesis
cell wall organization and biogenesis
cell wall organization and biogenesis (sensu Bacteria)
cell wall biosynthesis (sensu Bacteria)
Component
Not Available
Target 1 General Function Defense mechanisms and antibiotic binding
Target 1 Specific Function BlaR1 is a potential penicillin-binding protein required for induction of beta-lactamase
Target 1 Pathways Not Available
Target 1 Reactions Not Available
Target 1 Pfam Domain Function
Target 1 Signals
  • None
Target 1 Transmembrane Regions
  • 4-22
  • 38-58
  • 108-128
  • 214-233
  • 309-330
Target 1 Essentiality Essential
Target 1 GenBank ID Protein 46758 Link Image
Target 1 UniProtKB/Swiss-Prot ID P18357 Link Image
Target 1 UniProtKB/Swiss-Prot Entry Name BLAR_STAAU Link Image
Target 1 PDB ID 1XA1 Link Image
Target 1 PDB File Show
Target 1 3D Structure
Target 1 Cellular Location
  • Cell membrane
  • multi-pass membrane protein (Probable)
Target 1 Gene Sequence >1758 bp 
TTATTGGCCATTTAAAACACCCATTTCTTTTAATATTTTTTCACTGATTAATTCAGCATT
TTTCCCAGATGGCTTTCCATCTGATAAATGTGTAGCAAAATAATACTTATCATGATTTGT
AATTACGTAACCTACAAACCACCCATTATTATACTTCCCGTTTACTATACCTGTACCTGT
TTTCCCATACAGTTCATACTTTTCATTTTTCTTAATCAATAATGAAGAAGATAATTGATT
CTTTGCTTTTTTACTAAAATGGTTATTTTGTTCCATCATATTTTTAAAAACTATTACTTG
TTCAAGATTAGATATTTTCAAACTATCTTCCATCCAATAGCTTTTATAACTTCCCAAATT
TTTATTACCATAATTTAATTGCTTGAGTTGAGTCGCAGTATAGTTCTTTGGTATTTGATC
GCTAATACGTTCGAAGTACCAATTAACTGAATTTTGCATTGCTGTATTTAAATCTTGTTC
CTTATTCCAAGCATCAAAAGGGTAATGCTTATGATTCCATGACATACGTGAATTTTCATC
ATTTATAATATGTCGGTCAAGTCCAAACATAGCTAAATAAATTTTATAAGTTGAATTAGG
AGAATACCTTTTTCTACTTTCTTTTTCGTTATAAATATAGTATTTGTCTTTCTTCATGCT
GTACATGACGAAAGATCCACTATTTGAACCAAAAATTTTACTTTTATCTAAAATTTGGTA
ATCGTTGTGTAAGGGCTTTTTATAATTATAATCAGTTATGGATTGCCCCATCAAAAACTG
GCTTTGAATTACCATGAGCAAAAAAGTAAAAATACAAATAAAAATTAGAATTAATTTGGA
CTGTTTTTTCAGATTGGCTTCTTTTATATTAATTAATCTTCTTTTGAGTAATGACTTTTT
ACCATTAAATGAATGGCTTAATATATTTTTATTAAAAAATGGAACATTTAATACGGAGTC
CATAATAGATTCCGCATAAGTTTTAAATTCATTTTTGTTAATATTATTAAGGACAAATCT
ATCGGCTTCTACTTCATTGTCATGAATTATCTTTCTTTTTACAATATGTACTAATGGATT
GTAACTCATAATAATAGAGAAGATATTAAAGATAATTAAATGTAAAGTATCTCTATTTTT
AGCATGAGCATATTCATGCAATATTATATATTTTAGTCTTTTGTCAATTACACTTTTAAA
ATATGAACTAGGAATCAAAATAATATATTTCCCATACCAAAAAGTTATTGGAGATTGAAT
AGTCTCTGCTTTTCGAATCACAATATTTTTTTTATATTGATGGTTGAAAAGTATCGTATC
TATTTTATTTTTTTCATTTTCGTTTAGATAAAGTGACTGTTTCTTTAAATATTTAAGATA
TAATAAGGCTTTCAAAAATTTAAAACTTAAAATAATAACTAAAACTATCCAAATAACTGT
GCTGATATTATCAATTGAATCCCAATTAAACTTATGGATATCTGTTGCGAACTCTTGAAT
AGGTTTGGTGGTATTTATGTTATGGTTCAAGTCGTGTGACTTACTTTCAACTGTGGGCGC
TTGATTATTCACATTATTAAATTTAAAAAGAGAGAATTTAATAGGAATGAAAGGAATTAA
TCCTGCAAGAAGAGTTAGATACCAAACTTTATAATTTAACATATAATTAAAATAGCGTTT
TAATATGTACCTAAAAAATAATAACAATAGAAATATAAAACAAAAGCTTACTATGCTCAT
TATTAATAACTTAGCCAT
Target 1 GenBank Gene ID
Target 1 GeneCard ID Not Available
Target 1 GenAtlas ID Not Available
Target 1 HGNC ID Not Available
Target 1 Chromosome Location Not Available
Target 1 Locus Not Available
Target 1 SNPs SNPJam Report Link Image
Target 1 General References
  1. Rowland SJ, Dyke KG: Tn552, a novel transposable element from Staphylococcus aureus. Mol Microbiol. 1990 Jun;4(6):961-75. [PubMed Link Image]
Target 1 Drug References
  1. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed Link Image]
  2. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed Link Image]
Drug Target 2 [top]
Target 2 ID 3466
Target 2 Name Beta-lactam-inducible penicillin-binding protein
Target 2 Synonyms Not Available
Target 2 Gene Name pbp
Target 2 Protein Sequence >Beta-lactam-inducible penicillin-binding protein 
MKKIKIVPLILIVVVVGFGIYFYASKDKEINNTIDAIEDKNFKQVYKDSSYISKSDNGEV
EMTERPIKIYNSLGVKDINIQDRKIKKVSKNKKRVDAQYKIKTNYGNIDRNVQFNFVKED
GMWKLDWDHSVIIPGMQKDQSIHIENLKSERGKILDRNNVELANTGTHMRLGIVPKNVSK
KDYKAIAKELSISEDYINNKWIKIGYKMIPSFHFKTVKKMDEYLSDFAKKFHLTTNETES
RNYPLGKATSHLLGYVGPINSEELKQKEYKGYKDDAVIGKKGLEKLYDKKLQHEDGYRVT
IVRVDDNSNTIAHTLIEKKKKDGKDIQLTIDAKVQKSIYNNMKNDYGSGTAIHPQTGELL
ALVSTPSYDVYPFMYGMSNEEYNKLTEDKKEPLLNKFQITTSPGSTQKILTAMIGLNNKT
LDDKTSYKIDGKGWQKDKSWGGYNVTRYEVVNGNIDLKQAIESSDNIFFARVALELGSKK
FEKGMKKLGVGEDIPSDYPFYNAQISNKNLDNEILLADSGYGQGEILINPVQILSIYSAL
ENNGNINAPHLLKDTKNKVWKKNIISKENINLLNDGMQQVVNKTHKEDIYRSYANLIGKS
GTAELKMKQGETGRQIGWFISYDKDNPNMMMAINVKDVQDKGMASYNAKISGKVYDELYE
NGNKKYDIDE
Target 2 Number of Residues 681
Target 2 Molecular Weight 76464
Target 2 Theoretical pI 9.59
Target 2 GO Classification
Function
binding
drug binding
penicillin binding
Process
physiological process
cellular physiological process
cell organization and biogenesis
external encapsulating structure organization and biogenesis
cell wall organization and biogenesis
cell wall organization and biogenesis (sensu Bacteria)
cell wall biosynthesis (sensu Bacteria)
response to stimulus
response to abiotic stimulus
response to chemical stimulus
response to drug
response to antibiotic
Component
Not Available
Target 2 General Function Cell wall/membrane/envelope biogenesis
Target 2 Specific Function Not Available
Target 2 Pathways Not Available
Target 2 Reactions Not Available
Target 2 Pfam Domain Function
Target 2 Signals
  • None
Target 2 Transmembrane Regions
  • None
Target 2 Essentiality Essential
Target 2 GenBank ID Protein 46629 Link Image
Target 2 UniProtKB/Swiss-Prot ID P07944 Link Image
Target 2 UniProtKB/Swiss-Prot Entry Name PBP_STAAU Link Image
Target 2 PDB ID 1VQQ Link Image
Target 2 PDB File Show
Target 2 3D Structure
Target 2 Cellular Location Not Available
Target 2 Gene Sequence >2013 bp 
ATGAAAAAGATAAAAATTGTTCCACTTATTTTAATAGTTGTAGTTGTCGGGTTTGGTATA
TATTTTTATGCTTCAAAAGATAAAGAAATTAATAATACTATTGATGCAATTGAAGATAAA
AATTTCAAACAAGTTTATAAAGATAGCAGTTATATTTCTAAAAGCGATAATGGTGAAGTA
GAAATGACTGAACGTCCGATAAAAATATATAATAGTTTAGGCGTTAAAGATATAAACATT
CAGGATCGTAAAATAAAAAAAGTATCTAAAAATAAAAAACGAGTAGATGCTCAATATAAA
ATTAAAACAAACTACGGTAACATTGATCGCAACGTTCAATTTAATTTTGTTAAAGAAGAT
GGTATGTGGAAGTTAGATTGGGATCATAGCGTCATTATTCCAGGAATGCAGAAAGACCAA
AGCATACATATTGAAAATTTAAAATCAGAACGTGGTAAAATTTTAGACCGAAACAATGTG
GAATTGGCCAATACAGGAACACATATGAGATTAGGCATCGTTCCAAAGAATGTATCTAAA
AAAGATTATAAAGCAATCGCTAAAGAACTAAGTATTTCTGAAGACTATATCAACAACAAA
TGGATCAAAATTGGGTACAAGATGATACCTTCGTTCCACTTTAAAACCGTTAAAAAAATG
GATGAATATTTAAGTGATTTCGCAAAAAAATTTCATCTTACAACTAATGAAACAGAAAGT
CGTAACTATCCTCTAGGAAAAGCGACTTCACATCTATTAGGTTATGTTGGTCCCATTAAC
TCTGAAGAATTAAAACAAAAAGAATATAAAGGCTATAAAGATGATGCAGTTATTGGTAAA
AAGGGACTCGAAAAACTTTACGATAAAAAGCTCCAACATGAAGATGGCTATCGTGTCACA
ATCGTTAGAGTCGACGATAATAGCAATACAATCGCACATACATTAATAGAGAAAAAGAAA
AAAGATGGCAAAGATATTCAACTAACTATTGATGCTAAAGTTCAAAAGAGTATTTATAAC
AACATGAAAAATGATTATGGCTCAGGTACTGCTATCCACCCTCAAACAGGTGAATTATTA
GCACTTGTAAGCACACCTTCATATGACGTCTATCCATTTATGTATGGCATGAGTAACGAA
GAATATAATAAATTAACCGAAGATAAAAAAGAACCTCTGCTCAACAAGTTCCAGATTACA
ACTTCACCAGGTTCAACTCAAAAAATATTAACAGCAATGATTGGGTTAAATAACAAAACA
TTAGACGATAAAACAAGTTATAAAATCGATGGTAAAGGTTGGCAAAAAGATAAATCTTGG
GGTGGTTACAACGTTACAAGATATGAAGTGGTAAATGGTAATATCGACTTAAAACAAGCA
ATAGAATCATCAGATAACATTTTCTTTGCTAGAGTAGCACTCGAATTAGGCAGTAAGAAA
TTTGAAAAAGGCATGAAAAAACTAGGTGTTGGTGAAGATATACCAAGTGATTATCCATTT
TATAATGCTCAAATTTCAAACAAAAATTTAGATAATGAAATATTATTAGCTGATTCAGGT
TACGGACAAGGTGAAATACTGATTAACCCAGTACAGATCCTTTCAATCTATAGCGCATTA
GAAAATAATGGCAATATTAACGCACCTCACTTATTAAAAGACACGAAAAACAAAGTTTGG
AAGAAAAATATTATTTCCAAAGAAAATATCAATCTATTAAATGATGGTATGCAACAAGTC
GTAAATAAAACACATAAAGAAGATATTTATAGATCTTATGCAAACTTAATTGGCAAATCC
GGTACTGCAGAACTCAAAATGAAACAAGGAGAAACTGGCAGACAAATTGGGTGGTTTATA
TCATATGATAAAGATAATCCAAACATGATGATGGCTATTAATGTTAAAGATGTACAAGAT
AAAGGAATGGCTAGCTACAATGCCAAAATCTCAGGTAAAGTGTATGATGAGCTATATGAG
AACGGTAATAAAAAATACGATATAGATGAATAA
Target 2 GenBank Gene ID
Target 2 GeneCard ID Not Available
Target 2 GenAtlas ID Not Available
Target 2 HGNC ID Not Available
Target 2 Chromosome Location Not Available
Target 2 Locus Not Available
Target 2 SNPs SNPJam Report Link Image
Target 2 General References
  1. Song MD, Wachi M, Doi M, Ishino F, Matsuhashi M: Evolution of an inducible penicillin-target protein in methicillin-resistant Staphylococcus aureus by gene fusion. FEBS Lett. 1987 Aug 31;221(1):167-71. [PubMed Link Image]
Target 2 Drug References
  1. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed Link Image]
  2. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed Link Image]

This project is supported by Genome Alberta & Genome Canada, a not-for-profit organization that is leading Canada's national genomics strategy with $600 million in funding from the federal government. This project is also supported in part by GenomeQuest, Inc., an enterprise genomic information company serving the life science community.