1OXG
 
 | | Crystal structure of a complex formed between organic solvent treated bovine alpha-chymotrypsin and its autocatalytically produced highly potent 14-residue peptide at 2.2 resolution | | Descriptor: | Chymotrypsinogen A, SULFATE ION | | Authors: | Singh, N, Jabeen, T, Sharma, S, Roy, I, Gupta, M.N, Bilgrami, S, Singh, T.P. | | Deposit date: | 2003-04-02 | | Release date: | 2004-05-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Detection of native peptides as potent inhibitors of enzymes. Crystal structure of the complex formed between treated bovine alpha-chymotrypsin and an autocatalytically produced fragment, IIe-Val-Asn-Gly-Glu-Glu-Ala-Val-Pro-Gly-Ser-Trp-Pro-Trp, at 2.2 angstroms resolution.
Febs J., 272, 2005
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1S6B
 | | X-ray Crystal Structure of a Complex Formed Between Two Homologous Isoforms of Phospholipase A2 from Naja naja sagittifera: Principle of Molecular Association and Inactivation | | Descriptor: | ACETIC ACID, CALCIUM ION, PHOSPHATE ION, ... | | Authors: | Jabeen, T, Sharma, S, Singh, R.K, Kaur, P, Singh, T.P. | | Deposit date: | 2004-01-23 | | Release date: | 2004-02-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of a calcium-induced dimer of two isoforms of cobra phospholipase A2 at 1.6 A resolution.
Proteins, 59, 2005
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4NEA
 | | 1.90 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) from Staphylococcus aureus in complex with NAD+ and BME-free Cys289 | | Descriptor: | Betaine aldehyde dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, POTASSIUM ION | | Authors: | Halavaty, A.S, Minasov, G, Winsor, J, Dubrovska, I, Shuvalova, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-10-28 | | Release date: | 2013-11-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and functional analysis of betaine aldehyde dehydrogenase from Staphylococcus aureus.
Acta Crystallogr.,Sect.D, 71, 2015
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4OOM
 | | Crystal structure of PBP3 in complex with BAL30072 ((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide) | | Descriptor: | (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide, Cell division protein FtsI [Peptidoglycan synthetase] | | Authors: | Han, S, Caspers, N, Knafels, J.D. | | Deposit date: | 2014-02-03 | | Release date: | 2014-05-07 | | Last modified: | 2014-05-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.
J.Med.Chem., 57, 2014
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4NU9
 | | 2.30 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) from Staphylococcus aureus with BME-free Cys289 | | Descriptor: | Betaine aldehyde dehydrogenase, SODIUM ION | | Authors: | Halavaty, A.S, Minasov, G, Dubrovska, I, Stam, J, Shuvalova, L, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-12-03 | | Release date: | 2013-12-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and functional analysis of betaine aldehyde dehydrogenase from Staphylococcus aureus.
Acta Crystallogr.,Sect.D, 71, 2015
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2PYC
 | | Crystal structure of a monomeric phospholipase A2 from Russell's viper at 1.5A resolution | | Descriptor: | ACETATE ION, ACETONITRILE, Phospholipase A2 VRV-PL-VIIIa, ... | | Authors: | Kumar, S, Singh, N, Sharma, S, Kaur, P, Betzel, C, Singh, T.P. | | Deposit date: | 2007-05-16 | | Release date: | 2007-05-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of a monomeric phospholipase A2 from Russell's viper at 1.5A resolution
To be Published
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1FRR
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2PT3
 | | Crystal structure of bovine lactoperoxidase at 2.34 A resolution reveals multiple anion binding sites | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Lactoperoxidase, ... | | Authors: | Singh, A.K, Singh, N, Sharma, S, Kaur, P, Betzel, C, Singh, T.P. | | Deposit date: | 2007-05-08 | | Release date: | 2007-05-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Crystal structure of bovine lactoperoxidase at 2.34 A resolution reveals multiple anion binding sites
To be Published
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1SV3
 | | Structure of the complex formed between Phospholipase A2 and 4-methoxybenzoic acid at 1.3A resolution. | | Descriptor: | 4-METHOXYBENZOIC ACID, Phospholipase A2, SULFATE ION | | Authors: | Singh, N, Prahathees, E, Jabeen, T, Pal, A, Ethayathulla, A.S, Prem kumar, R, Sharma, S, Singh, T.P. | | Deposit date: | 2004-03-27 | | Release date: | 2004-04-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Crystal structures of the complexes of a group IIA phospholipase A2 with two natural anti-inflammatory agents, anisic acid, and atropine reveal a similar mode of binding
Proteins, 64, 2006
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4OON
 | | Crystal structure of PBP1a in complex with compound 17 ((4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid) | | Descriptor: | (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid, Penicillin-binding protein 1A | | Authors: | Han, S, Caspers, N, Knafels, J.D. | | Deposit date: | 2014-02-03 | | Release date: | 2014-05-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.
J.Med.Chem., 57, 2014
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4OOL
 | | Crystal structure of PBP3 in complex with compound 14 ((2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid) | | Descriptor: | (2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid, Cell division protein FtsI [Peptidoglycan synthetase] | | Authors: | Han, S, Caspers, N, Knafels, J.D. | | Deposit date: | 2014-02-03 | | Release date: | 2014-05-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.
J.Med.Chem., 57, 2014
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2W6Q
 | | Crystal structure of Biotin carboxylase from E. coli in complex with the triazine-2,4-diamine fragment | | Descriptor: | 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine, BIOTIN CARBOXYLASE, CHLORIDE ION | | Authors: | Mochalkin, I, Miller, J.R. | | Deposit date: | 2008-12-18 | | Release date: | 2009-05-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches.
Acs Chem.Biol., 4, 2009
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2W71
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2W70
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2W6Z
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2W6O
 | | Crystal structure of Biotin carboxylase from E. coli in complex with 4-Amino-7,7-dimethyl-7,8-dihydro-quinazolinone fragment | | Descriptor: | 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one, BIOTIN CARBOXYLASE, CHLORIDE ION | | Authors: | Mochalkin, I, Miller, J.R. | | Deposit date: | 2008-12-18 | | Release date: | 2009-05-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches.
Acs Chem.Biol., 4, 2009
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2W6M
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2W6P
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2W6N
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5EYU
 | | 1.72 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) P449M point mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Betaine aldehyde dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Halavaty, A.S, Minasov, G, Chen, C, Joo, J.C, Yakunin, A.F, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-11-25 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | 1.72 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) P449M point mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289
To Be Published
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3ZYU
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with I-BET151(GSK1210151A) | | Descriptor: | 1,2-ETHANEDIOL, 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C.W, Mirguet, O. | | Deposit date: | 2011-08-25 | | Release date: | 2011-11-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Inhibition of Bet Recruitment to Chromatin as an Effective Treatment for Mll-Fusion Leukaemia.
Nature, 478, 2011
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5DIB
 | | 2.25 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) Y450L point mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Betaine aldehyde dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Halavaty, A.S, Minasov, G, Chen, C, Joo, J.C, Yakunin, A.F, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-08-31 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | 2.25 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) Y450L point mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289
To Be Published
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5EZ4
 | | 2.11 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) P449M/Y450L double mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Betaine aldehyde dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Halavaty, A.S, Minasov, G, Chen, C, Joo, J.C, Yakunin, A.F, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-11-26 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | 2.11 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) P449M/Y450L double mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289
To Be Published
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4CL9
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH I-BET295 | | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-[[8-(oxidanylamino)-8-oxidanylidene-octanoyl]amino]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate | | Authors: | Chung, C, Atkinson, S. | | Deposit date: | 2014-01-13 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The Structure Based Design of Dual Hdac/Bet Inhibitors as Novel Epigenetic Probes.
Medchemcomm, 5, 2014
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2NC2
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