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Structure paper

TitleA focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Journal, issue, pagesEur J Med Chem, Vol. 145, Page 634-648, Year 2018
Publish dateJul 11, 2017 (structure data deposition date)
AuthorsAkhter, S. / Lund, B.A. / Ismael, A. / Langer, M. / Isaksson, J. / Christopeit, T. / Leiros, H.S. / Bayer, A.
External linksEur J Med Chem / PubMed:29348071
MethodsX-ray diffraction
Resolution1.7 - 2.5 Å
Structure data

PDB-5qa4:
OXA-48 IN COMPLEX WITH COMPOUND 3a
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5qa5:
OXA-48 IN COMPLEX WITH COMPOUND 3b
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5qa6:
OXA-48 IN COMPLEX WITH COMPOUND 4a
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5qa7:
OXA-48 IN COMPLEX WITH COMPOUND 4b
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-5qa8:
OXA-48 IN COMPLEX WITH COMPOUND 4c
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-5qa9:
OXA-48 IN COMPLEX WITH COMPOUND 5
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5qaa:
OXA-48 IN COMPLEX WITH COMPOUND 6a
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5qab:
OXA-48 IN COMPLEX WITH COMPOUND 6b
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-5qac:
OXA-48 IN COMPLEX WITH COMPOUND 6c
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5qad:
OXA-48 IN COMPLEX WITH COMPOUND 8a
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-5qae:
OXA-48 IN COMPLEX WITH COMPOUND 8b
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5qaf:
OXA-48 IN COMPLEX WITH COMPOUND 8c
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-5qag:
OXA-48 IN COMPLEX WITH COMPOUND 9a
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-5qah:
OXA-48 IN COMPLEX WITH COMPOUND 9b
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5qai:
OXA-48 IN COMPLEX WITH COMPOUND 12a
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5qaj:
OXA-48 IN COMPLEX WITH COMPOUND 13
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5qak:
OXA-48 IN COMPLEX WITH COMPOUND 14
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5qal:
OXA-48 IN COMPLEX WITH COMPOUND 11b
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5qam:
OXA-48 IN COMPLEX WITH COMPOUND 17
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-5qan:
OXA-48 IN COMPLEX WITH COMPOUND 19a
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-5qao:
OXA-48 IN COMPLEX WITH COMPOUND 19b
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5qap:
OXA-48 IN COMPLEX WITH COMPOUND 21a
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-5qaq:
OXA-48 IN COMPLEX WITH COMPOUND 21b
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-5qar:
OXA-48 IN COMPLEX WITH COMPOUND 23a
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5qas:
OXA-48 IN COMPLEX WITH COMPOUND 23b
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5qat:
OXA-48 IN COMPLEX WITH COMPOUND 24
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5qau:
OXA-48 IN COMPLEX WITH COMPOUND 26a
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-5qav:
OXA-48 IN COMPLEX WITH COMPOUND 26b
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-5qaw:
OXA-48 IN COMPLEX WITH COMPOUND 27
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-5qax:
OXA-48 IN COMPLEX WITH COMPOUND 28
Method: X-RAY DIFFRACTION / Resolution: 2.31 Å

PDB-5qay:
OXA-48 IN COMPLEX WITH COMPOUND 32
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-5qaz:
OXA-48 IN COMPLEX WITH COMPOUND 34
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-5qb0:
OXA-48 IN COMPLEX WITH COMPOUND 35
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5qb1:
OXA-48 IN COMPLEX WITH COMPOUND 36
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5qb2:
OXA-48 IN COMPLEX WITH COMPOUND 38
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-5qb3:
OXA-48 IN COMPLEX WITH COMPOUND 40
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5qb4:
OXA-48 IN COMPLEX WITH SUBSTRATE IMIPENEM
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-TI7:
3-(2-methylphenyl)benzoic acid

ChemComp-CL:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-L5D:
3-(3-methylphenyl)benzoic acid

ChemComp-AUV:
3-(2-hydroxyphenyl)benzoic acid

ChemComp-IQQ:
3-(3-hydroxyphenyl)benzoic acid

ChemComp-JSX:
3-(4-hydroxyphenyl)benzoic acid

ChemComp-QKU:
3-[3-(hydroxymethyl)phenyl]benzoic acid

ChemComp-EAJ:
3-(2-methoxyphenyl)benzoic acid

ChemComp-XEV:
3-(3-methoxyphenyl)benzoic acid

ChemComp-U4J:
3-(4-methoxyphenyl)benzoic acid

ChemComp-WVV:
3-(2-fluorophenyl)benzoic acid

ChemComp-Q4G:
3-(3-fluorophenyl)benzoic acid

ChemComp-S1D:
3-(4-fluorophenyl)benzoic acid

ChemComp-Q2R:
3-(2-methoxycarbonylphenyl)benzoic acid

ChemComp-EFX:
3-(3-methoxycarbonylphenyl)benzoic acid

ChemComp-VM7:
3-(3-methylsulfonylphenyl)benzoic acid

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-VBC:
3-(4-aminophenyl)benzoic acid

ChemComp-AV4:
3-[3-(dimethylamino)phenyl]benzoic acid

ChemComp-TVZ:
3-(4-aminocarbonylphenyl)benzoic acid

ChemComp-GA6:
3-[4-(methylsulfonylamino)phenyl]benzoic acid

ChemComp-M8Q:
3-[3-(methylsulfonylaminomethyl)phenyl]benzoic acid

ChemComp-Z8R:
3-[4-(methylsulfonylaminomethyl)phenyl]benzoic acid

ChemComp-AV7:
3-(3-acetamidophenyl)benzoic acid

ChemComp-S1C:
3-(4-acetamidophenyl)benzoic acid

ChemComp-QIU:
3-[3-(2-acetamidoethyl)phenyl]benzoic acid

ChemComp-CVF:
3-[4-(2-acetamidoethyl)phenyl]benzoic acid

ChemComp-T7O:
3-[3-(acetyloxymethyl)phenyl]benzoic acid

ChemComp-V7V:
3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid

ChemComp-L43:
3-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid

ChemComp-TVC:
3-naphthalen-2-ylbenzoic acid

ChemComp-Q92:
3-quinolin-6-ylbenzoic acid

ChemComp-X6P:
3-(1-methylpyrrol-2-yl)benzoic acid

ChemComp-Q2S:
3-(1~{H}-indol-5-yl)benzoic acid

ChemComp-AVA:
3-pyridin-2-ylbenzoic acid

ChemComp-F1C:
3,5-bis(3-acetamidophenyl)benzoic acid

ChemComp-U3M:
3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid

ChemComp-AVM:
3-(3-acetamidophenyl)-5-quinolin-7-yl-benzoic acid

ChemComp-IM2:
(5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox / antibiotic*YM

Source
  • klebsiella pneumoniae (bacteria)
KeywordsHYDROLASE / Oxacillinase / Inhibitor / Complex / OXA / Antibiotic resistance / beta-lactamase / fragment

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