7ZZJ
 
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | (1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-16,20-dione, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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7ZZD
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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7ZZB
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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2XCK
 | | Crystal structure of PDK1 in complex with a pyrazoloquinazoline inhibitor | | Descriptor: | 1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-N-[(2-METHYLPYRIDIN-4-YL)METHYL]-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE 1, GLYCEROL, ... | | Authors: | Angiolini, M, Banfi, P, Casale, E, Casuscelli, F, Fiorelli, C, Saccardo, M.B, Silvagni, M, Zuccotto, F. | | Deposit date: | 2010-04-23 | | Release date: | 2010-07-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Optimization of Potent Pdk1 Inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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7ZZE
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | (1~{R},25~{R},26~{S},27~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-26,27-bis(oxidanyl)-28-oxa-2,4,6,9,14,17,21,23-octazatetracyclo[23.2.1.0^{2,10}.0^{3,8}]octacosa-3(8),4,6,9-tetraen-11-yne-16,22-dione, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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3QYW
 | | Crystal structure of ERK2 in complex with an inhibitor | | Descriptor: | 6-(3-bromophenyl)-7H-purin-2-amine, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | Authors: | Gelin, M, Pochet, S, Hoh, F, Pirochi, M, Guichou, J.-F, Ferrer, J.-L, Labesse, G. | | Deposit date: | 2011-03-04 | | Release date: | 2011-08-24 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | In-plate protein crystallization, in situ ligand soaking and X-ray diffraction.
Acta Crystallogr.,Sect.D, 67, 2011
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2XCH
 | | Crystal structure of PDK1 in complex with a pyrazoloquinazoline inhibitor | | Descriptor: | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE 1, 8-(CYCLOHEXA-2,5-DIEN-1-YLIDENEAMINO)-1-(PIPERIDIN-4-YLMETHYL)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, GLYCEROL, ... | | Authors: | Angiolini, M, Banfi, P, Casale, E, Casuscelli, F, Fiorelli, C, Saccardo, M.B, Silvagni, M, Zuccotto, F. | | Deposit date: | 2010-04-23 | | Release date: | 2010-07-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Optimization of Potent Pdk1 Inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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2Y7G
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3QYZ
 | | Crystal structure of ERK2 in complex with an inhibitor | | Descriptor: | 5'-azido-8-bromo-5'-deoxyadenosine, BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, ... | | Authors: | Gelin, M, Pochet, S, Hoh, F, Pirochi, M, Guichou, J.-F, Ferrer, J.-L, Labesse, G. | | Deposit date: | 2011-03-04 | | Release date: | 2011-08-24 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | In-plate protein crystallization, in situ ligand soaking and X-ray diffraction.
Acta Crystallogr.,Sect.D, 67, 2011
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2Y7F
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2WAM
 | | Crystal structure of Mycobacterium tuberculosis unknown function protein Rv2714 | | Descriptor: | CONSERVED HYPOTHETICAL ALANINE AND LEUCINE RICH PROTEIN, GLYCEROL | | Authors: | Bellinzoni, M, Grana, M, Buschiazzo, A, Miras, I, Haouz, A, Alzari, P.M. | | Deposit date: | 2009-02-09 | | Release date: | 2009-10-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure of Mycobacterium Tuberculosis Rv2714, a Representative of a Duplicated Gene Family in Actinobacteria.
Acta Crystallogr.,Sect.F, 65, 2009
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1OSA
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1RIS
 | | CRYSTAL STRUCTURE OF THE RIBOSOMAL PROTEIN S6 FROM THERMUS THERMOPHILUS | | Descriptor: | RIBOSOMAL PROTEIN S6 | | Authors: | Lindahl, M, Svensson, L.A, Liljas, A, Sedelnikova, S.E, Eliseikina, I.A, Fomenkova, N.P, Nevskaya, N, Nikonov, S.V, Garber, M.B, Muranova, T.A, Rykonova, A.I, Amons, R. | | Deposit date: | 1994-05-31 | | Release date: | 1994-09-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the ribosomal protein S6 from Thermus thermophilus.
EMBO J., 13, 1994
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1FDK
 | | CARBOXYLIC ESTER HYDROLASE (PLA2-MJ33 INHIBITOR COMPLEX) | | Descriptor: | 1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL, CALCIUM ION, PHOSPHOLIPASE A2 | | Authors: | Sundaralingam, M. | | Deposit date: | 1997-09-04 | | Release date: | 1998-10-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Crystal structure of the complex of bovine pancreatic phospholipase A2 with the inhibitor 1-hexadecyl-3-(trifluoroethyl)-sn-glycero-2-phosphomethanol,.
Biochemistry, 36, 1997
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1ID8
 | | NMR STRUCTURE OF GLUTAMATE MUTASE (B12-BINDING SUBUNIT) COMPLEXED WITH THE VITAMIN B12 NUCLEOTIDE | | Descriptor: | 2-HYDROXY-PROPYL-AMMONIUM, METHYLASPARTATE MUTASE S CHAIN, PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] ESTER | | Authors: | Tollinger, M, Eichmuller, C, Konrat, R, Huhta, M.S, Marsh, E.N.G, Krautler, B. | | Deposit date: | 2001-04-04 | | Release date: | 2001-06-27 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The B(12)-binding subunit of glutamate mutase from Clostridium tetanomorphum traps the nucleotide moiety of coenzyme B(12).
J.Mol.Biol., 309, 2001
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3V8P
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a new di-adenosine inhibitor formed in situ | | Descriptor: | 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]ethanamide, CITRIC ACID, Probable inorganic polyphosphate/ATP-NAD kinase 1 | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-23 | | Release date: | 2012-03-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.2901 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
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3V7Y
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 5'-N-Propargylamino-5'-deoxyadenosine | | Descriptor: | 5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine, CITRIC ACID, Probable inorganic polyphosphate/ATP-NAD kinase 1 | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-22 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
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3V7U
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with MTA | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-22 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
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3V8N
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 8-bromo-5'-amino-5'-deoxyadenosine, reacted with a citrate molecule in N site | | Descriptor: | 5'-amino-8-bromo-5'-deoxyadenosine, 8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine, CITRIC ACID, ... | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-23 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3801 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
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3V8R
 | | Crystal structure of NAD kinase 1 H223E mutant from Listeria monocytogenes in complex with 5'-amino-8-bromo-5'-deoxyadenosine | | Descriptor: | 5'-amino-8-bromo-5'-deoxyadenosine, CITRIC ACID, Probable inorganic polyphosphate/ATP-NAD kinase 1 | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-23 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
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3V80
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 5'-O-Propargylamino-5'-deoxyadenosine | | Descriptor: | 5'-O-prop-2-yn-1-yladenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-22 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.0301 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
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3V7W
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with 5'-azido-5'-deoxyadenosine | | Descriptor: | 5'-azido-5'-deoxyadenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-22 | | Release date: | 2012-03-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.0102 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
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3V8M
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complexe with 5'-azido-8-bromo-5'-deoxyadenosine | | Descriptor: | 5'-azido-8-bromo-5'-deoxyadenosine, CITRIC ACID, Probable inorganic polyphosphate/ATP-NAD kinase 1 | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-23 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
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3V8Q
 | | Crystal structure of NAD kinase 1 H223E mutant from Listeria monocytogenes in complex with 5'-amino-5'-deoxyadenosine | | Descriptor: | 5'-amino-5'-deoxyadenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Poncet-Montange, G, Assairi, L, Morellato, L, Huteau, V, Dugu, L, Dussurget, O, Pochet, S, Labesse, G. | | Deposit date: | 2011-12-23 | | Release date: | 2012-03-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Structure, 20, 2012
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1IRB
 | | CARBOXYLIC ESTER HYDROLASE | | Descriptor: | CALCIUM ION, PHOSPHOLIPASE A2 | | Authors: | Sundaralingam, M. | | Deposit date: | 1997-08-13 | | Release date: | 1997-12-24 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Phospholipase A2 engineering. Deletion of the C-terminus segment changes substrate specificity and uncouples calcium and substrate binding at the zwitterionic interface.
Biochemistry, 35, 1996
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