7UAZ
 
 | | Crystal structure of human CYP3A4 with the caged inhibitor | | Descriptor: | (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-03-14 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy.
Inorg.Chem., 61, 2022
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1F2J
 | | CRYSTAL STRUCTURE ANALYSIS OF ALDOLASE FROM T. BRUCEI | | Descriptor: | FRUCTOSE-BISPHOSPHATE ALDOLASE, GLYCOSOMAL | | Authors: | Chudzik, D.M, Michels, P.A, De Walque, S, Hol, W.G.J. | | Deposit date: | 2000-05-25 | | Release date: | 2000-07-13 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of type 2 peroxisomal targeting signals in two trypanosomatid aldolases.
J.Mol.Biol., 300, 2000
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5XMR
 | | Plasmodium vivax SHMT(C346A) bound with PLP-glycine and GS395 | | Descriptor: | (4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2 ,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | | Deposit date: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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6AKY
 | | The Crystal structure of Human Chemokine Receptor CCR5 in complex with compound 34 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide, C-C chemokine receptor type 5,Rubredoxin,C-C chemokine receptor type 5, ... | | Authors: | Zhu, Y, Zhao, Q, Wu, B. | | Deposit date: | 2018-09-04 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Based Design of 1-Heteroaryl-1,3-propanediamine Derivatives as a Novel Series of CC-Chemokine Receptor 5 Antagonists.
J. Med. Chem., 61, 2018
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5XMP
 | | Plasmodium vivax SHMT(C346A) bound with PLP-glycine and MF057 | | Descriptor: | 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | | Deposit date: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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5XMS
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS498 | | Descriptor: | (4~{S})-6-azanyl-4-[3-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5- carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | | Deposit date: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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6AKX
 | | The Crystal structure of Human Chemokine Receptor CCR5 in complex with compound 21 | | Descriptor: | C-C chemokine receptor type 5,Rubredoxin,C-C chemokine receptor type 5, N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide, NITRATE ION, ... | | Authors: | Zhu, Y, Zhao, Q, Wu, B. | | Deposit date: | 2018-09-04 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Based Design of 1-Heteroaryl-1,3-propanediamine Derivatives as a Novel Series of CC-Chemokine Receptor 5 Antagonists.
J. Med. Chem., 61, 2018
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5XMQ
 | | Plasmodium vivax SHMT(C346A) bound with PLP-glycine and MF011 | | Descriptor: | 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | | Deposit date: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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5XMU
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS363 | | Descriptor: | (4~{S})-6-azanyl-3-methyl-4-[3-(2-methylphenyl)-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | | Deposit date: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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5XMT
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS380 | | Descriptor: | (4~{S})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | | Deposit date: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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5XMV
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS362 | | Descriptor: | (4~{S})-6-azanyl-4-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5- carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | | Deposit date: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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5X7D
 | | Structure of beta2 adrenoceptor bound to carazolol and an intracellular allosteric antagonist | | Descriptor: | (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol, 1,4-BUTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Liu, X, Ahn, S, Kahsai, A.W, Meng, K.-C, Latorraca, N.R, Pani, B, Venkatakrishnan, A.J, Masoudi, A, Weis, W.I, Dror, R.O, Chen, X, Lefkowitz, R.J, Kobilka, B.K. | | Deposit date: | 2017-02-25 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.703 Å) | | Cite: | Mechanism of intracellular allosteric beta 2AR antagonist revealed by X-ray crystal structure.
Nature, 548, 2017
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6LXY
 | | IRAK4 in complex with inhibitor | | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide, SULFATE ION | | Authors: | Ghosh, K, Bose, S. | | Deposit date: | 2020-02-12 | | Release date: | 2020-11-25 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Optimization of Nicotinamides as Potent and Selective IRAK4 Inhibitors with Efficacy in a Murine Model of Psoriasis.
Acs Med.Chem.Lett., 11, 2020
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1KPG
 | | Crystal Structure of mycolic acid cyclopropane synthase CmaA1 complexed with SAH and CTAB | | Descriptor: | CARBONATE ION, CETYL-TRIMETHYL-AMMONIUM, CYCLOPROPANE-FATTY-ACYL-PHOSPHOLIPID SYNTHASE 1, ... | | Authors: | Huang, C.-C, Smith, C.V, Jacobs Jr, W.R, Glickman, M.S, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2001-12-30 | | Release date: | 2002-01-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of mycolic acid cyclopropane synthases from Mycobacterium tuberculosis
J.Biol.Chem., 277, 2002
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3KSL
 | | Structure of FPT bound to DATFP-DH-GPP | | Descriptor: | (2S,6E)-8-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-2,6-dimethyloct-6-en-1-yl (2S)-3,3,3-trifluoro-2-hydrazinopropanoate, Farnesyltransferase, CAAX box, ... | | Authors: | Hovlid, M.L, Edelstein, R.L, Henry, O, Ochocki, J, DeGraw, A, Lenevich, S, Talbot, T, Young, V, Hruza, A.W, Lopez-Gallego, F, Labello, N.P, Strickland, C.L, Schmidt-Dannert, C, Distefano, M.D. | | Deposit date: | 2009-11-23 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Synthesis, properties, and applications of diazotrifluropropanoyl-containing photoactive analogs of farnesyl diphosphate containing modified linkages for enhanced stability.
Chem.Biol.Drug Des., 75, 2010
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8VQ4
 | | CDK2-CyclinE1 in complex with allosteric inhibitor I-125A. | | Descriptor: | (8R)-6-(1-benzyl-1H-pyrazole-4-carbonyl)-N-[(2S,3R)-3-(2-cyclohexylethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxamide, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | | Authors: | Hirschi, M, Johnson, E, Zhang, Y, Liu, Z, Brodsky, O, Won, S.J, Nagata, A, Petroski, M.D, Majmudar, J.D, Niessen, S, VanArsdale, T, Gilbert, A.M, Hayward, M.M, Stewart, A.E, Nager, A.R, Melillo, B, Cravatt, B. | | Deposit date: | 2024-01-17 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Expanding the ligandable proteome by paralog hopping with covalent probes.
Biorxiv, 2024
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8VQ3
 | | CDK2-CyclinE1 in complex with allosteric inhibitor I-198. | | Descriptor: | (8R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(morpholin-4-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-6-(1,3-thiazole-5-carbonyl)-2,6-diazaspiro[3.4]octane-8-carboxamide, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | | Authors: | Hirschi, M, Johnson, E, Zhang, Y, Liu, Z, Brodsky, O, Won, S.J, Nagata, A, Petroski, M.D, Majmudar, J.D, Niessen, S, VanArsdale, T, Gilbert, A.M, Hayward, M.M, Stewart, A.E, Nager, A.R, Melillo, B, Cravatt, B. | | Deposit date: | 2024-01-17 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Expanding the ligandable proteome by paralog hopping with covalent probes.
Biorxiv, 2024
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1KP9
 | | Crystal structure of mycolic acid cyclopropane synthase CmaA1, apo-form | | Descriptor: | ACETIC ACID, CYCLOPROPANE-FATTY-ACYL-PHOSPHOLIPID SYNTHASE 1 | | Authors: | Huang, C.-C, Smith, C.V, Jacobs Jr, W.R, Glickman, M.S, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2001-12-30 | | Release date: | 2002-01-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Crystal structures of mycolic acid cyclopropane synthases from Mycobacterium tuberculosis
J.Biol.Chem., 277, 2002
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6JN4
 | | Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001 | | Descriptor: | ACETATE ION, ACETIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Li, G.-B, Liu, S. | | Deposit date: | 2019-03-13 | | Release date: | 2019-07-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases.
J.Med.Chem., 62, 2019
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5YFZ
 | | Plasmodium vivax SHMT bound with PLP-glycine and S-GS626 | | Descriptor: | 2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]ethanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | | Deposit date: | 2017-09-22 | | Release date: | 2018-06-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Potent Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT) Featuring a Spirocyclic Scaffold
ChemMedChem, 13, 2018
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6NKJ
 | | 1.3 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Streptococcus pneumoniae in Complex with (2R)-2-(phosphonooxy)propanoic acid. | | Descriptor: | (2R)-2-(phosphonooxy)propanoic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Kiryukhina, O, Grimshaw, S, Kwon, K, Anderson, W.F, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-01-07 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | 1.3 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Streptococcus pneumoniae in Complex with (2R)-2-(phosphonooxy)propanoic acid.
To Be Published
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1KPI
 | | Crystal Structure of mycolic acid cyclopropane synthase CmaA2 complexed with SAH and DDDMAB | | Descriptor: | CARBONATE ION, CYCLOPROPANE-FATTY-ACYL-PHOSPHOLIPID SYNTHASE 2, DIDECYL-DIMETHYL-AMMONIUM, ... | | Authors: | Huang, C.-C, Smith, C.V, Jacobs Jr, W.R, Glickman, M.S, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2001-12-30 | | Release date: | 2002-01-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal structures of mycolic acid cyclopropane synthases from Mycobacterium tuberculosis
J.Biol.Chem., 277, 2002
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6JN5
 | | Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor MS23 | | Descriptor: | Serine Beta-Lactamase KPC-2, [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid | | Authors: | Li, G.-B, Liu, S. | | Deposit date: | 2019-03-13 | | Release date: | 2019-07-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases.
J.Med.Chem., 62, 2019
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3JW1
 | | Crystal Structure of Bovine Pancreatic Ribonuclease Complexed with Uridine-5'-monophosphate at 1.60 A Resolution | | Descriptor: | Ribonuclease pancreatic, URIDINE-5'-MONOPHOSPHATE | | Authors: | Larson, S.B, Day, J.S, Nguyen, C, Cudney, R, Mcpherson, A, Center for High-Throughput Structural Biology (CHTSB) | | Deposit date: | 2009-09-17 | | Release date: | 2009-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of bovine pancreatic ribonuclease complexed with uridine 5'-monophosphate at 1.60 A resolution.
Acta Crystallogr.,Sect.F, 66, 2010
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6JN3
 | | Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor MS05 | | Descriptor: | ACETIC ACID, DI(HYDROXYETHYL)ETHER, Serine Beta-Lactamase KPC-2, ... | | Authors: | Li, G.-B, Liu, S. | | Deposit date: | 2019-03-13 | | Release date: | 2019-07-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.216 Å) | | Cite: | Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases.
J.Med.Chem., 62, 2019
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