1IFN
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2NUV
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![BU of 2nuv by Molmil](/molmil-images/mine/2nuv) | Crystal structure of the complex of C-terminal lobe of bovine lactoferrin with atenolol at 2.25 A resolution | Descriptor: | 2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ETHANAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, ... | Authors: | Mir, R, Singh, N, Sinha, M, Sharma, S, Kaur, P, Singh, T.P. | Deposit date: | 2006-11-10 | Release date: | 2006-12-26 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Crystal structure of the complex of C-terminal lobe of bovine lactoferrin with atenolol at 2.25 A resolution To be Published
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1LDG
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![BU of 1ldg by Molmil](/molmil-images/mine/1ldg) | PLASMODIUM FALCIPARUM L-LACTATE DEHYDROGENASE COMPLEXED WITH NADH AND OXAMATE | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, L-LACTATE DEHYDROGENASE, OXAMIC ACID | Authors: | Dunn, C, Banfield, M, Barker, J, Higham, C, Moreton, K, Turgut-Balik, D, Brady, L, Holbrook, J.J. | Deposit date: | 1996-09-10 | Release date: | 1997-09-17 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | The structure of lactate dehydrogenase from Plasmodium falciparum reveals a new target for anti-malarial design. Nat.Struct.Biol., 3, 1996
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2MPG
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![BU of 2mpg by Molmil](/molmil-images/mine/2mpg) | Solution structure of the [AibB8,LysB28,ProB29]-insulin analogue | Descriptor: | Insulin A chain, Insulin B chain | Authors: | Kosinova, L, Jiracek, J, Zakova, L, Veverka, V. | Deposit date: | 2014-05-17 | Release date: | 2014-06-11 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Insight into the structural and biological relevance of the T/R transition of the N-terminus of the B-chain in human insulin. Biochemistry, 53, 2014
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5LLI
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![BU of 5lli by Molmil](/molmil-images/mine/5lli) | pVHL:EloB:EloC in complex with VH298 | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-cyanocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | Authors: | Gadd, M.S, Soares, P, Galdeano, C, Ciulli, A. | Deposit date: | 2016-07-27 | Release date: | 2016-11-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Potent and selective chemical probe of hypoxic signalling downstream of HIF-alpha hydroxylation via VHL inhibition. Nat Commun, 7, 2016
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4F8C
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1TD7
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![BU of 1td7 by Molmil](/molmil-images/mine/1td7) | Interactions of a specific non-steroidal anti-inflammatory drug (NSAID) with group I phospholipase A2 (PLA2): Crystal structure of the complex formed between PLA2 and niflumic acid at 2.5 A resolution | Descriptor: | 2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID, CALCIUM ION, Phospholipase A2 isoform 3 | Authors: | Jabeen, T, Singh, N, Singh, R.K, Sharma, S, Perbandt, M, Betzel, C, Singh, T.P. | Deposit date: | 2004-05-21 | Release date: | 2004-06-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Non-steroidal anti-inflammatory drugs as potent inhibitors of phospholipase A2: structure of the complex of phospholipase A2 with niflumic acid at 2.5 Angstroms resolution. Acta Crystallogr.,Sect.D, 61, 2005
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3FRE
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![BU of 3fre by Molmil](/molmil-images/mine/3fre) | S. aureus DHFR complexed with NADPH and TMP | Descriptor: | Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TRIMETHOPRIM | Authors: | Oefner, C, Dale-Glenn, E. | Deposit date: | 2009-01-08 | Release date: | 2010-01-12 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Increased hydrophobic interactions of iclaprim with Staphylococcus aureus dihydrofolate reductase are responsible for the increase in affinity and antibacterial activity J.Antimicrob.Chemother., 63, 2009
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3FRD
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![BU of 3frd by Molmil](/molmil-images/mine/3frd) | S. aureus DHFR complexed with NADPH and folate | Descriptor: | DIHYDROFOLIC ACID, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Oefner, C, Dale-Glenn, E. | Deposit date: | 2009-01-08 | Release date: | 2010-01-12 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Increased hydrophobic interactions of iclaprim with Staphylococcus aureus dihydrofolate reductase are responsible for the increase in affinity and antibacterial activity J.Antimicrob.Chemother., 63, 2009
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3FRB
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![BU of 3frb by Molmil](/molmil-images/mine/3frb) | S. aureus F98Y DHFR complexed with TMP | Descriptor: | Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TRIMETHOPRIM | Authors: | Oefner, C, Dale-Glenn, E. | Deposit date: | 2009-01-08 | Release date: | 2010-01-12 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Increased hydrophobic interactions of iclaprim with Staphylococcus aureus dihydrofolate reductase are responsible for the increase in affinity and antibacterial activity J.Antimicrob.Chemother., 63, 2009
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3FRF
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![BU of 3frf by Molmil](/molmil-images/mine/3frf) | S. aureus DHFR complexed with NADPH and iclaprim | Descriptor: | 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Oefner, C, Dale-Glenn, E. | Deposit date: | 2009-01-08 | Release date: | 2010-01-12 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Increased hydrophobic interactions of iclaprim with Staphylococcus aureus dihydrofolate reductase are responsible for the increase in affinity and antibacterial activity J.Antimicrob.Chemother., 63, 2009
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8RI9
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![BU of 8ri9 by Molmil](/molmil-images/mine/8ri9) | Late alpha-Synuclein fibril structure from liquid-liquid phase separations. | Descriptor: | Alpha-synuclein | Authors: | De Simone, A, Barritt, J.D, Chen, S, Cascella, R, Cecchi, C, Bigi, A, Jarvis, J.A, Chiti, F, Dobson, C.M, Fusco, G. | Deposit date: | 2023-12-18 | Release date: | 2024-03-06 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structure-Toxicity Relationship in Intermediate Fibrils from alpha-Synuclein Condensates. J.Am.Chem.Soc., 146, 2024
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3FRA
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![BU of 3fra by Molmil](/molmil-images/mine/3fra) | Staphylococcus aureus F98Y DHFR complexed with iclaprim | Descriptor: | 5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Oefner, C, Dale-Glenn, E. | Deposit date: | 2009-01-08 | Release date: | 2010-01-12 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Increased hydrophobic interactions of iclaprim with Staphylococcus aureus dihydrofolate reductase are responsible for the increase in affinity and antibacterial activity J.Antimicrob.Chemother., 63, 2009
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1STF
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6EZ6
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![BU of 6ez6 by Molmil](/molmil-images/mine/6ez6) | PI3 kinase delta in complex with Methyl 5-(4-(5-((4-isopropylpiperazin-1-yl)methyl)oxazol-2-yl)-1H-indazol-6-yl)-2-methoxynicotinate | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylate | Authors: | Convery, M.A, Campos, S, Dalton, S.E. | Deposit date: | 2017-11-14 | Release date: | 2017-12-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Selectively Targeting the Kinome-Conserved Lysine of PI3K delta as a General Approach to Covalent Kinase Inhibition. J. Am. Chem. Soc., 140, 2018
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6ES8
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![BU of 6es8 by Molmil](/molmil-images/mine/6es8) | HIV capsid hexamer with IP6 ligand | Descriptor: | Gag protein, INOSITOL HEXAKISPHOSPHATE | Authors: | James, L.C. | Deposit date: | 2017-10-19 | Release date: | 2018-08-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | IP6 is an HIV pocket factor that prevents capsid collapse and promotes DNA synthesis. Elife, 7, 2018
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6EYZ
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![BU of 6eyz by Molmil](/molmil-images/mine/6eyz) | PI3 kinase delta in complex with 4-Fluorophenyl 5-(4-(5-((4-isopropylpiperazin-1-yl)methyl)oxazol-2-yl)-1H-indazol-6-yl)-2-methoxynicotinate | Descriptor: | 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylic acid, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Convery, M.A, Campos, S, Dalton, S.E. | Deposit date: | 2017-11-13 | Release date: | 2017-12-20 | Last modified: | 2018-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Selectively Targeting the Kinome-Conserved Lysine of PI3K delta as a General Approach to Covalent Kinase Inhibition. J. Am. Chem. Soc., 140, 2018
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6FDG
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4NEA
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![BU of 4nea by Molmil](/molmil-images/mine/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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4NU9
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![BU of 4nu9 by Molmil](/molmil-images/mine/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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4OON
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![BU of 4oon by Molmil](/molmil-images/mine/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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4XTQ
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![BU of 4xtq by Molmil](/molmil-images/mine/4xtq) | Crystal structure of a mutant (C20S) of a near-infrared fluorescent protein BphP1-FP | Descriptor: | 3-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid, BphP1-FP/C20S, CHLORIDE ION | Authors: | Pletnev, S, Malashkevich, V.N. | Deposit date: | 2015-01-23 | Release date: | 2015-12-09 | Last modified: | 2019-12-04 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Molecular Basis of Spectral Diversity in Near-Infrared Phytochrome-Based Fluorescent Proteins. Chem.Biol., 22, 2015
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1OXG
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![BU of 1oxg by Molmil](/molmil-images/mine/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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6H09
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![BU of 6h09 by Molmil](/molmil-images/mine/6h09) | HIV capsid hexamer with IP6 ligand | Descriptor: | Gag polyprotein, INOSITOL HEXAKISPHOSPHATE | Authors: | James, L.C. | Deposit date: | 2018-07-06 | Release date: | 2018-08-15 | Last modified: | 2020-10-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | IP6 is an HIV pocket factor that prevents capsid collapse and promotes DNA synthesis. Elife, 7, 2018
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6HAR
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![BU of 6har by Molmil](/molmil-images/mine/6har) | Crystal structure of Mesotrypsin in complex with APPI-M17C/I18F/F34C | Descriptor: | 1,2-ETHANEDIOL, Amyloid-beta A4 protein, CALCIUM ION, ... | Authors: | Shahar, A, Cohen, I, Radisky, E, Papo, N. | Deposit date: | 2018-08-08 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.497 Å) | Cite: | Disulfide engineering of human Kunitz-type serine protease inhibitors enhances proteolytic stability and target affinity toward mesotrypsin. J.Biol.Chem., 294, 2019
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