5GVP
 
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS654 | | Descriptor: | 3-[3-[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]phenyl]propanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G. | | Deposit date: | 2016-09-06 | | Release date: | 2017-07-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
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5U2N
 | | Crystal structure of human NAMPT with A-1326133 | | Descriptor: | N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION | | Authors: | Longenecker, K.L, Raich, D, Korepanova, A.V. | | Deposit date: | 2016-11-30 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors.
Mol. Cancer Ther., 16, 2017
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5GVN
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS653 | | Descriptor: | 3-[3-[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]phenyl]propanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G. | | Deposit date: | 2016-09-06 | | Release date: | 2017-07-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
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5UI9
 | | Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, 2 -hydroxy-2-hydroxymethyl propanoic acid and Magnesium | | Descriptor: | (2S)-2,3-dihydroxy-2-methylpropanoic acid, MAGNESIUM ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Cook, W.J, Fedorov, A.A, Fedorov, E.V, Huang, H, Bonanno, J.B, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2017-01-13 | | Release date: | 2017-02-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, 2 -hydroxy-2-hydroxymethyl propanoic acid and Magnesium
To be published
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5GVL
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS182 | | Descriptor: | (4~{S})-6-azanyl-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]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. | | Deposit date: | 2016-09-06 | | Release date: | 2017-07-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
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5UPF
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5CW0
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5GVM
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS557 | | Descriptor: | 2-[3-[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]phenyl]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. | | Deposit date: | 2016-09-06 | | Release date: | 2017-07-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
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5GVK
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS256 | | Descriptor: | 5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G. | | Deposit date: | 2016-09-06 | | Release date: | 2017-07-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
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5E29
 | | Crystal Structure of Deoxygenated Hemoglobin in Complex with an Allosteric Effector and Nitric Oxide | | Descriptor: | 2-(nitrooxy)ethyl 2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoate, 2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID, CACODYLATE ION, ... | | Authors: | Safo, M.K, Deshpande, T.M. | | Deposit date: | 2015-09-30 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Design, Synthesis, and Investigation of Novel Nitric Oxide (NO)-Releasing Prodrugs as Drug Candidates for the Treatment of Ischemic Disorders: Insights into NO-Releasing Prodrug Biotransformation and Hemoglobin-NO Biochemistry.
Biochemistry, 54, 2015
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4J70
 | | Yeast 20S proteasome in complex with the belactosin derivative 3e | | Descriptor: | Proteasome component C1, Proteasome component C11, Proteasome component C5, ... | | Authors: | Kawamura, S, Unno, Y, List, A, Tanaka, M, Sasaki, T, Arisawa, M, Asai, A, Groll, M, Shuto, S. | | Deposit date: | 2013-02-12 | | Release date: | 2013-04-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Potent Proteasome Inhibitors Derived from the Unnatural cis-Cyclopropane Isomer of Belactosin A: Synthesis, Biological Activity, and Mode of Action.
J.Med.Chem., 56, 2013
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5TD4
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5U4H
 | | 1.05 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Acinetobacter baumannii in Covalently Bound Complex with (2R)-2-(phosphonooxy)propanoic Acid. | | Descriptor: | (2R)-2-(phosphonooxy)propanoic acid, FORMIC ACID, SODIUM ION, ... | | Authors: | Minasov, G, Shuvalova, L, Kiryukhina, O, Dubrovska, I, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-12-04 | | Release date: | 2016-12-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | 1.05 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Acinetobacter baumannii in Covalently Bound Complex with (2R)-2-(phosphonooxy)propanoic Acid.
To Be Published
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5UAD
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5U3A
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5VA9
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5SUW
 | | Crystal Structure of ToxT from Vibrio Cholerae O395 bound to 3-(8-Methyl-1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[(1R)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid, TCP pilus virulence regulatory protein | | Authors: | Kull, F.J, Kelley, A.R. | | Deposit date: | 2016-08-04 | | Release date: | 2017-04-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of ToxT from Vibrio Cholerae O395 bound to 3-(8-Methyl-1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid
To Be Published
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4BFX
 | | Crystal structure of Mycobacterium tuberculosis PanK in complex with a triazole inhibitory compound (1f) and phosphate | | Descriptor: | 2,6-difluoro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide, PANTOTHENATE KINASE, PHOSPHATE ION | | Authors: | Bjorkelid, C, Bergfors, T, Jones, T.A. | | Deposit date: | 2013-03-22 | | Release date: | 2013-05-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and Biochemical Characterization of Compounds Inhibiting Mycobacterium Tuberculosis Pank
J.Biol.Chem., 288, 2013
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4BFS
 | | Crystal structure of Mycobacterium tuberculosis PanK in complex with a triazole inhibitory compound (1a) | | Descriptor: | N-[1-(5-{[2-(4-FLUOROPHENOXY)ETHYL]SULFANYL}-4-METHYL-4H-1,2,4-TRIAZOL-3-YL)ETHYL]-2-(TRIFLUOROMETHYL)BENZAMIDE, PANTOTHENATE KINASE | | Authors: | Bjorkelid, C, Bergfors, T, Jones, T.A. | | Deposit date: | 2013-03-22 | | Release date: | 2013-05-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural and Biochemical Characterization of Compounds Inhibiting Mycobacterium Tuberculosis Pank
J.Biol.Chem., 288, 2013
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4BFU
 | | Crystal structure of Mycobacterium tuberculosis PanK in complex with a triazole inhibitory compound (1c) and phosphate | | Descriptor: | N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide, PANTOTHENATE KINASE, PHOSPHATE ION | | Authors: | Bjorkelid, C, Bergfors, T, Jones, T.A. | | Deposit date: | 2013-03-22 | | Release date: | 2013-05-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structural and Biochemical Characterization of Compounds Inhibiting Mycobacterium Tuberculosis Pank
J.Biol.Chem., 288, 2013
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4FG2
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4FFT
 | | Crystal structure of Bacillus Subtilis expansin (EXLX1) in complex with mixed-linkage glucan | | Descriptor: | ACETIC ACID, Expansin-yoaJ, SULFATE ION, ... | | Authors: | Georgelis, N, Yennawar, N.H, Cosgrove, D.J. | | Deposit date: | 2012-06-01 | | Release date: | 2012-08-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for entropy-driven cellulose binding by a type-A cellulose-binding module (CBM) and bacterial expansin.
Proc.Natl.Acad.Sci.USA, 109, 2012
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3VSO
 | | Human PPAR gamma ligand binding domain in complex with a gamma selective agonist mekt21 | | Descriptor: | (2R)-2-benzyl-3-[4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)phenyl]propanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Oyama, T, Waku, T, Ohashi, M, Morikawa, K, Miyachi, H. | | Deposit date: | 2012-04-30 | | Release date: | 2013-05-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of a series of alpha-benzyl phenylpropanoic acid-type peroxisome proliferator-activated receptor (PPAR) gamma partial agonists with improved aqueous solubility
Bioorg.Med.Chem., 21, 2013
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4BIQ
 | | Homology model of coxsackievirus A7 (CAV7) empty capsid proteins. | | Descriptor: | VP1, VP2, VP3 | | Authors: | Seitsonen, J.J.T, Shakeel, S, Susi, P, Pandurangan, A.P, Sinkovits, R.S, Hyvonen, H, Laurinmaki, P, Yla-Pelto, J, Topf, M, Hyypia, T, Butcher, S.J. | | Deposit date: | 2013-04-12 | | Release date: | 2013-10-02 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (6.09 Å) | | Cite: | Combined Approaches to Flexible Fitting and Assessment in Virus Capsids Undergoing Conformational Change.
J.Struct.Biol., 185, 2014
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4BIP
 | | Homology model of coxsackievirus A7 (CAV7) full capsid proteins. | | Descriptor: | VP1, VP2, VP3 | | Authors: | Seitsonen, J.J.T, Shakeel, S, Susi, P, Pandurangan, A.P, Sinkovits, R.S, Hyvonen, H, Laurinmaki, P, Yla-Pelto, J, Topf, M, Hyypia, T, Butcher, S.J. | | Deposit date: | 2013-04-12 | | Release date: | 2013-10-02 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (8.23 Å) | | Cite: | Combined Approaches to Flexible Fitting and Assessment in Virus Capsids Undergoing Conformational Change.
J.Struct.Biol., 185, 2014
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