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2W0D
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BU of 2w0d by Molmil
Does a Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases.
Descriptor: ACETATE ION, CALCIUM ION, CHLORIDE ION, ...
Authors:Isaksson, J, Nystrom, S, Derbyshire, D.J, Wallberg, H, Agback, T, Kovacs, H, Bertini, I, Felli, I.C.
Deposit date:2008-08-13
Release date:2009-03-03
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Does a Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? a Case Study of Metalloproteinases.
J.Med.Chem., 52, 2009
4BKE
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BU of 4bke by Molmil
Recombinant human serum albumin with palmitic acid. Synthetic cationic antimicrobial peptides bind with their hydrophobic parts to drug site II of human serum albumin
Descriptor: PALMITIC ACID, SERUM ALBUMIN
Authors:Sivertsen, A, Isaksson, J, Leiros, H.-K.S, Svenson, J, Svendsen, J.-S, Brandsdal, B.-O.
Deposit date:2013-04-24
Release date:2014-02-05
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Synthetic Cationic Antimicrobial Peptides Bind with Their Hydrophobic Parts to Drug Site II of Human Serum Albumin.
Bmc Struct.Biol., 14, 2014
6QXZ
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BU of 6qxz by Molmil
Solution structure of the ASHH2 CW domain with the N-terminal histone H3 tail mimicking peptide monomethylated on lysine 4
Descriptor: ALA-ARG-THR-MLZ-GLN-THR-ALA-ARG-TYR, Histone-lysine N-methyltransferase ASHH2, ZINC ION
Authors:Dobrovolska, O, Madeleine, N, Teigen, K, Halskau, O, Bril'kov, M.
Deposit date:2019-03-08
Release date:2019-12-04
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:The Arabidopsis (ASHH2) CW domain binds monomethylated K4 of the histone H3 tail through conformational selection.
Febs J., 287, 2020
6GOA
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BU of 6goa by Molmil
Structural basis for OXA-48 dimerization - R189A mutant
Descriptor: Beta-lactamase, CHLORIDE ION
Authors:Lund, B.A, Thomassen, A.M, Leiros, H.K.S.
Deposit date:2018-06-01
Release date:2018-07-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:The biological assembly of OXA-48 reveals a dimer interface with high charge complementarity and very high affinity.
FEBS J., 285, 2018
5A3X
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DYRK1A in complex with hydroxy benzothiazole fragment
Descriptor: DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(5-oxidanyl-1,3-benzothiazol-2-yl)ethanamide
Authors:Rothweiler, U.
Deposit date:2015-06-03
Release date:2016-06-29
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
5A4E
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DYRK1A in complex with methoxy benzothiazole fragment
Descriptor: DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(5-methoxy-1,3-benzothiazol-2-yl)ethanamide
Authors:Rothweiler, U.
Deposit date:2015-06-08
Release date:2016-06-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
5A4Q
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DYRK1A IN COMPLEX WITH CHLORO BENZOTHIAZOLE FRAGMENT
Descriptor: DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(5-CHLORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE
Authors:Rothweiler, U.
Deposit date:2015-06-11
Release date:2016-06-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
5A54
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BU of 5a54 by Molmil
DYRK1A IN COMPLEX WITH NITRO BENZOTHIAZOLE FRAGMENT
Descriptor: DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(6-nitro-1,3-benzothiazol-2-yl)ethanamide
Authors:Rothweiler, U.
Deposit date:2015-06-16
Release date:2016-06-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
5A4L
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BU of 5a4l by Molmil
DYRK1A IN COMPLEX WITH FLUORO BENZOTHIAZOLE FRAGMENT
Descriptor: DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION- REGULATED KINASE 1A, N-(5-FLUORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE
Authors:Rothweiler, U.
Deposit date:2015-06-10
Release date:2016-06-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
5A4T
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BU of 5a4t by Molmil
DYRK1A IN COMPLEX WITH NITRILE BENZOTHIAZOLE FRAGMENT
Descriptor: DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION- REGULATED KINASE 1A, N-(6-CYANO-3H-1,3-BENZOTHIAZOL-2-YLIDENE)ETHANAMIDE
Authors:Rothweiler, U.
Deposit date:2015-06-15
Release date:2016-06-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
5OFT
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BU of 5oft by Molmil
Structural basis for OXA-48 dimerization
Descriptor: Beta-lactamase
Authors:Lund, B.A, Nesheim, B.H.B, Leiros, H.K.S.
Deposit date:2017-07-11
Release date:2018-08-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:The biological assembly of OXA-48 reveals a dimer interface with high charge complementarity and very high affinity.
FEBS J., 285, 2018
5QAI
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BU of 5qai by Molmil
OXA-48 IN COMPLEX WITH COMPOUND 12a
Descriptor: 1,2-ETHANEDIOL, 3-(3-methylsulfonylphenyl)benzoic acid, Beta-lactamase, ...
Authors:Lund, B.A, Leiros, H.K.S.
Deposit date:2017-07-11
Release date:2018-01-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
5QAX
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BU of 5qax by Molmil
OXA-48 IN COMPLEX WITH COMPOUND 28
Descriptor: 1,2-ETHANEDIOL, 3-quinolin-6-ylbenzoic acid, Beta-lactamase, ...
Authors:Lund, B.A, Leiros, H.K.S.
Deposit date:2017-07-11
Release date:2018-01-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
5QAG
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BU of 5qag by Molmil
OXA-48 IN COMPLEX WITH COMPOUND 9a
Descriptor: 1,2-ETHANEDIOL, 3-(2-methoxycarbonylphenyl)benzoic acid, Beta-lactamase, ...
Authors:Lund, B.A, Leiros, H.K.S.
Deposit date:2017-07-11
Release date:2018-01-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
5QAW
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BU of 5qaw by Molmil
OXA-48 IN COMPLEX WITH COMPOUND 27
Descriptor: 3-naphthalen-2-ylbenzoic acid, Beta-lactamase, CHLORIDE ION
Authors:Lund, B.A, Leiros, H.K.S.
Deposit date:2017-07-11
Release date:2018-01-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
5QAC
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BU of 5qac by Molmil
OXA-48 IN COMPLEX WITH COMPOUND 6c
Descriptor: 1,2-ETHANEDIOL, 3-(4-methoxyphenyl)benzoic acid, Beta-lactamase, ...
Authors:Lund, B.A, Leiros, H.K.S.
Deposit date:2017-07-11
Release date:2018-01-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
5QAM
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BU of 5qam by Molmil
OXA-48 IN COMPLEX WITH COMPOUND 17
Descriptor: 1,2-ETHANEDIOL, 3-[4-(methylsulfonylamino)phenyl]benzoic acid, Beta-lactamase, ...
Authors:Lund, B.A, Leiros, H.K.S.
Deposit date:2017-07-11
Release date:2018-01-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
5QAA
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BU of 5qaa by Molmil
OXA-48 IN COMPLEX WITH COMPOUND 6a
Descriptor: 1,2-ETHANEDIOL, 3-(2-methoxyphenyl)benzoic acid, Beta-lactamase, ...
Authors:Lund, B.A, Leiros, H.K.S.
Deposit date:2017-07-11
Release date:2018-01-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
5QB3
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BU of 5qb3 by Molmil
OXA-48 IN COMPLEX WITH COMPOUND 40
Descriptor: 1,2-ETHANEDIOL, 3-(3-acetamidophenyl)-5-quinolin-7-yl-benzoic acid, Beta-lactamase, ...
Authors:Lund, B.A, Leiros, H.K.S.
Deposit date:2017-07-11
Release date:2018-01-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
5QAU
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BU of 5qau by Molmil
OXA-48 IN COMPLEX WITH COMPOUND 26a
Descriptor: 1,2-ETHANEDIOL, 3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid, Beta-lactamase, ...
Authors:Lund, B.A, Leiros, H.K.S.
Deposit date:2017-07-11
Release date:2018-01-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
5QA9
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BU of 5qa9 by Molmil
OXA-48 IN COMPLEX WITH COMPOUND 5
Descriptor: 1,2-ETHANEDIOL, 3-[3-(hydroxymethyl)phenyl]benzoic acid, Beta-lactamase, ...
Authors:Lund, B.A, Leiros, H.K.S.
Deposit date:2017-07-11
Release date:2018-01-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
5QAL
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BU of 5qal by Molmil
OXA-48 IN COMPLEX WITH COMPOUND 11b
Descriptor: 1,2-ETHANEDIOL, 3-(4-aminocarbonylphenyl)benzoic acid, Beta-lactamase, ...
Authors:Lund, B.A, Leiros, H.K.S.
Deposit date:2017-07-11
Release date:2018-01-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
5QB4
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OXA-48 IN COMPLEX WITH SUBSTRATE IMIPENEM
Descriptor: (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ...
Authors:Lund, B.A, Leiros, H.K.S.
Deposit date:2017-07-11
Release date:2018-01-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
5QA5
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OXA-48 IN COMPLEX WITH COMPOUND 3b
Descriptor: 1,2-ETHANEDIOL, 3-(3-methylphenyl)benzoic acid, Beta-lactamase, ...
Authors:Lund, B.A, Leiros, H.K.S.
Deposit date:2017-07-11
Release date:2018-01-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018
5QAQ
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OXA-48 IN COMPLEX WITH COMPOUND 21b
Descriptor: 1,2-ETHANEDIOL, 3-(4-acetamidophenyl)benzoic acid, Beta-lactamase, ...
Authors:Lund, B.A, Leiros, H.K.S.
Deposit date:2017-07-11
Release date:2018-01-10
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Eur J Med Chem, 145, 2018

 

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