3Q0T
 
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4KNV
 | | The crystal structure of APO HUMAN HDHD4 FROM SE-MAD | | Descriptor: | MAGNESIUM ION, N-acylneuraminate-9-phosphatase, PHOSPHATE ION | | Authors: | Klei, H.E. | | Deposit date: | 2013-05-10 | | Release date: | 2013-06-26 | | Last modified: | 2013-07-10 | | Method: | X-RAY DIFFRACTION (1.993 Å) | | Cite: | Design, synthesis, functional and structural characterization of an inhibitor of N-acetylneuraminate-9-phosphate phosphatase: Observation of extensive dynamics in an enzyme/inhibitor complex.
Bioorg.Med.Chem.Lett., 23, 2013
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2BY2
 | | Is radiation damage dependent on the dose-rate used during macromolecular crystallography data collection | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, MAGNESIUM ION, ... | | Authors: | Leiros, H.-K.S, Timmins, J, Ravelli, R.B.G, McSweeney, S.M. | | Deposit date: | 2005-07-28 | | Release date: | 2006-02-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Is Radiation Damage Dependent on the Dose-Rate Used During Macromolecular Crystallography Data Collection?
Acta Crystallogr.,Sect.D, 62, 2006
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2BY1
 | | Is radiation damage dependent on the dose-rate used during macromolecular crystallography data collection | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, MAGNESIUM ION, ... | | Authors: | Leiros, H.-K.S, Timmins, J, Ravelli, R.B.G, McSweeney, S.M. | | Deposit date: | 2005-07-28 | | Release date: | 2006-02-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Is Radiation Damage Dependent on the Dose-Rate Used During Macromolecular Crystallography Data Collection?
Acta Crystallogr.,Sect.D, 62, 2006
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2BY0
 | | Is radiation damage dependent on the dose-rate used during macromolecular crystallography data collection | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, MAGNESIUM ION, ... | | Authors: | Leiros, H.-K.S, Timmins, J, Ravelli, R.B.G, McSweeney, S.M. | | Deposit date: | 2005-07-28 | | Release date: | 2006-02-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Is Radiation Damage Dependent on the Dose-Rate Used During Macromolecular Crystallography Data Collection?
Acta Crystallogr.,Sect.D, 62, 2006
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2X1J
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1W3P
 | | NimA from D. radiodurans with a His71-Pyruvate residue | | Descriptor: | ACETATE ION, NIMA-RELATED PROTEIN, PYRUVIC ACID | | Authors: | Leiros, H.-K.S, Kozielski-Stuhrmann, S, Kapp, U, Terradot, L, Leonard, G.A, McSweeney, S.M. | | Deposit date: | 2004-07-17 | | Release date: | 2004-10-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Basis of 5-Nitroimidazole Antibiotic Resistance: The Crystal Structure of Nima from Deinococcus Radiodurans
J.Biol.Chem., 279, 2004
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1W3R
 | | NimA from D. radiodurans with Metronidazole and Pyruvate | | Descriptor: | ACETATE ION, Metronidazole, NIMA-RELATED PROTEIN, ... | | Authors: | Leiros, H.-K.S, Kozielski-Stuhrmann, S, Kapp, U, Terradot, L, Leonard, G.A, McSweeney, S.M. | | Deposit date: | 2004-07-17 | | Release date: | 2004-10-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Basis of 5-Nitroimidazole Antibiotic Resistance: The Crystal Structure of Nima from Deinococcus Radiodurans
J.Biol.Chem., 279, 2004
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1W3O
 | | Crystal structure of NimA from D. radiodurans | | Descriptor: | ACETATE ION, NIMA-RELATED PROTEIN, PYRUVIC ACID | | Authors: | Leiros, H.-K.S, Kozielski-Stuhrmann, S, Kapp, U, Terradot, L, Leonard, G.A, McSweeney, S.M. | | Deposit date: | 2004-07-17 | | Release date: | 2004-10-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Basis of 5-Nitroimidazole Antibiotic Resistance: The Crystal Structure of Nima from Deinococcus Radiodurans
J.Biol.Chem., 279, 2004
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1W3Q
 | | NimA from D. radiodurans with covalenly bound lactate | | Descriptor: | ACETATE ION, LACTIC ACID, NIMA-RELATED PROTEIN | | Authors: | Leiros, H.-K.S, Kozielski-Stuhrmann, S, Kapp, U, Terradot, L, Leonard, G.A, Mcsweeney, S.M. | | Deposit date: | 2004-07-17 | | Release date: | 2004-10-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structural Basis of 5-Nitroimidazole Antibiotic Resistance: The Crystal Structure of Nima from Deinococcus Radiodurans
J.Biol.Chem., 279, 2004
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2BY3
 | | Is radiation damage dependent on the dose-rate used during macromolecular crystallography data collection | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, MAGNESIUM ION, ... | | Authors: | Leiros, H.-K.S, Timmins, J, Ravelli, R.B.G, McSweeney, S.M. | | Deposit date: | 2005-07-28 | | Release date: | 2006-02-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Is Radiation Damage Dependent on the Dose-Rate Used During Macromolecular Crystallography Data Collection?
Acta Crystallogr.,Sect.D, 62, 2006
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2BXY
 | | Is radiation damage dependent on the dose-rate used during macromolecular crystallography data collection | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, MAGNESIUM ION, ... | | Authors: | Leiros, H.-K.S, Timmins, J, Ravelli, R.B.G, McSweeney, S.M. | | Deposit date: | 2005-07-28 | | Release date: | 2006-02-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Is Radiation Damage Dependent on the Dose-Rate Used During Macromolecular Crystallography Data Collection?
Acta Crystallogr.,Sect.D, 62, 2006
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2BXZ
 | | Is radiation damage dependent on the dose-rate used during macromolecular crystallography data collection | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, MAGNESIUM ION, ... | | Authors: | Leiros, H.-K.S, Timmins, J, Ravelli, R.B.G, McSweeney, S.M. | | Deposit date: | 2005-07-28 | | Release date: | 2006-02-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Is Radiation Damage Dependent on the Dose-Rate Used During Macromolecular Crystallography Data Collection?
Acta Crystallogr.,Sect.D, 62, 2006
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2JH3
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2X1K
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3BJM
 | | Crystal structure of human DPP-IV in complex with (1S,3S, 5S)-2-[(2S)-2-AMINO-2-(3-HYDROXYTRICYCLO[3.3.1.13,7]DEC-1- YL)ACETYL]-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (CAS), (1S,3S,5S)-2-((2S)-2-AMINO-2-(3-HYDROXYADAMANTAN-1- YL)ACETYL)-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (IUPAC), OR BMS-477118 | | Descriptor: | (2~{S})-2-azanyl-1-[(1~{S},3~{S},5~{S})-3-(iminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(5~{R},7~{S})-3-oxidanyl-1-ad amantyl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 | | Authors: | Klei, H.E. | | Deposit date: | 2007-12-04 | | Release date: | 2008-04-22 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Involvement of DPP-IV catalytic residues in enzyme-saxagliptin complex formation.
Protein Sci., 17, 2008
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2VPA
 | | High resolution crystal structure of the antibiotic resistance protein NimA from Deinococcus radiodurans | | Descriptor: | ACETATE ION, NIMA-RELATED PROTEIN, PYRUVIC ACID | | Authors: | Leiros, H.-K.S, Tedesco, C, McSweeney, S.M. | | Deposit date: | 2008-02-27 | | Release date: | 2008-08-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | High-Resolution Structure of the Antibiotic Resistance Protein Nima from Deinococcus Radiodurans.
Acta Crystallogr.,Sect.F, 64, 2008
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2FXD
 | | X-ray crystal structure of HIV-1 protease IRM mutant complexed with atazanavir (BMS-232632) | | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, ACETATE ION, ... | | Authors: | Klei, H.E, Sheriff, S. | | Deposit date: | 2006-02-04 | | Release date: | 2007-02-20 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-ray crystal structures of human immunodeficiency virus type 1 protease mutants complexed with atazanavir.
J.Virol., 81, 2007
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4JH0
 | | Crystal structure of dipeptidyl-peptidase 4 (CD26, adenosine deaminase complexing protein 2) (DPP-IV-WT) complex with bms-767778 AKA 2-(3-(aminomethyl)-4-(2,4- dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6h-pyrrolo[3,4- b]pyridin-6-yl)-n,n-dimethylacetamide | | Descriptor: | 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide, Dipeptidyl peptidase 4 | | Authors: | Klei, H.E. | | Deposit date: | 2013-03-04 | | Release date: | 2013-09-04 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778).
J.Med.Chem., 56, 2013
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4LKO
 | | Crystal structure of human DPP-IV in complex with BMS-744891 | | Descriptor: | 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one, Dipeptidyl peptidase 4 | | Authors: | Klei, H.E. | | Deposit date: | 2013-07-08 | | Release date: | 2013-09-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778).
J.Med.Chem., 56, 2013
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2GQG
 | | X-ray Crystal Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain | | Descriptor: | GLYCEROL, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Proto-oncogene tyrosine-protein kinase ABL1 | | Authors: | Klei, H.E. | | Deposit date: | 2006-04-20 | | Release date: | 2006-11-21 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain Elucidates Its Inhibitory Activity against Imatinib-Resistant ABL Mutants
CANCER RES., 66, 2006
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4AOV
 | | DpIDH-NADP. The complex structures of Isocitrate dehydrogenase from Clostridium thermocellum and Desulfotalea psychrophila, support a new active site locking mechanism | | Descriptor: | ISOCITRATE DEHYDROGENASE [NADP], ISOCITRIC ACID, MAGNESIUM ION, ... | | Authors: | Leiros, H.-K.S, Fedoy, A.-E, Leiros, I, Steen, I.H. | | Deposit date: | 2012-03-30 | | Release date: | 2012-07-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | The Complex Structures of Isocitrate Dehydrogenase from Clostridium Thermocellum and Desulfotalea Psychrophila Suggest a New Active Site Locking Mechanism
FEBS Open Bio., 2, 2012
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4AOU
 | | CtIDH bound to NADP. The complex structures of Isocitrate dehydrogenase from Clostridium thermocellum and Desulfotalea psychrophila, support a new active site locking mechanism | | Descriptor: | ISOCITRATE DEHYDROGENASE [NADP], ISOCITRIC ACID, MAGNESIUM ION, ... | | Authors: | Leiros, H.-K.S, Fedoy, A.-E, Leiros, I, Steen, I.H. | | Deposit date: | 2012-03-30 | | Release date: | 2012-07-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The complex structures of isocitrate dehydrogenase from Clostridium thermocellum and Desulfotalea psychrophila suggest a new active site locking mechanism.
Febs Open Bio, 2, 2012
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3ENS
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6TMB
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