3UF0
 
 | | Crystal structure of a putative NAD(P) dependent gluconate 5-dehydrogenase from Beutenbergia cavernae(EFI target EFI-502044) with bound NADP (low occupancy) | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Short-chain dehydrogenase/reductase SDR | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Hillerich, B, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2011-10-31 | | Release date: | 2011-11-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of a putative NAD(P) dependent gluconate 5-dehydrogenase from Beutenbergia cavernae(EFI target EFI-502044) with bound NADP (low occupancy)
To be Published
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1M1J
 | | Crystal structure of native chicken fibrinogen with two different bound ligands | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Yang, Z, Kollman, J.M, Pandi, L, Doolittle, R.F. | | Deposit date: | 2002-06-19 | | Release date: | 2002-06-26 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal Structure of Native Chicken Fibrinogen at 2.7 A Resolution
Biochemistry, 40, 2001
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3GS4
 | | Human transthyretin (TTR) complexed with 3-(9H-fluoren-9-ylideneaminooxy)propanoic acid (inhibitor 15) | | Descriptor: | 3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid, Transthyretin | | Authors: | Mohamedmohaideen, N.N, Palaninathan, S.K, Orlandini, E, Sacchettini, J.C. | | Deposit date: | 2009-03-26 | | Release date: | 2009-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Novel transthyretin amyloid fibril formation inhibitors: synthesis, biological evaluation, and X-ray structural analysis.
Plos One, 4, 2009
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1QZ8
 | | Crystal structure of SARS coronavirus NSP9 | | Descriptor: | SULFATE ION, polyprotein 1ab | | Authors: | Egloff, M.P, Ferron, F, Campanacci, V, Longhi, S, Rancurel, C, Dutartre, H, Snijder, E.J, Gorbalenya, A.E, Cambillau, C, Canard, B. | | Deposit date: | 2003-09-16 | | Release date: | 2004-02-24 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The severe acute respiratory syndrome-coronavirus replicative protein nsp9 is a single-stranded RNA-binding subunit unique in the RNA virus world.
Proc.Natl.Acad.Sci.USA, 101, 2004
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3GS7
 | | Human transthyretin (TTR) complexed with (E)-3-(2-methoxybenzylideneaminooxy)propanoic acid (inhibitor 13) | | Descriptor: | 3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid, Transthyretin | | Authors: | Mohamedmohaideen, N.N, Palaninathan, S.K, Orlandini, E, Sacchettini, J.C. | | Deposit date: | 2009-03-26 | | Release date: | 2009-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Novel transthyretin amyloid fibril formation inhibitors: synthesis, biological evaluation, and X-ray structural analysis.
Plos One, 4, 2009
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3UGJ
 | | Formyl Glycinamide ribonucletide amidotransferase from Salmonella Typhimurum: Role of the ATP complexation and glutaminase domain in catalytic coupling | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Phosphoribosylformylglycinamidine synthase, ... | | Authors: | Morar, M, Tanwar, A.S, Panjikar, S, Anand, R. | | Deposit date: | 2011-11-02 | | Release date: | 2012-06-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Formylglycinamide ribonucleotide amidotransferase from Salmonella typhimurium: role of ATP complexation and the glutaminase domain in catalytic coupling
Acta Crystallogr.,Sect.D, 68, 2012
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2FKH
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3UJN
 | | Formyl Glycinamide Ribonucleotide Amidotransferase from Salmonella Typhimurium : Role of the ATP complexation and glutaminase domain in catalytic coupling | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Phosphoribosylformylglycinamidine synthase, ... | | Authors: | Anand, R, Morar, M, Tanwar, A.S, Panjikar, S. | | Deposit date: | 2011-11-08 | | Release date: | 2012-06-06 | | Last modified: | 2013-09-11 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Formylglycinamide ribonucleotide amidotransferase from Salmonella typhimurium: role of ATP complexation and the glutaminase domain in catalytic coupling
Acta Crystallogr.,Sect.D, 68, 2012
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3UMM
 | | Formylglycinamide ribonucleotide amidotransferase from Salmonella typhimurium: Role of the ATP complexation and glutaminase domain in catalytic coupling | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Anand, R, Morar, M, Tanwar, A.S, Panjikar, S. | | Deposit date: | 2011-11-14 | | Release date: | 2012-06-06 | | Last modified: | 2013-09-11 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Formylglycinamide ribonucleotide amidotransferase from Salmonella typhimurium: role of ATP complexation and the glutaminase domain in catalytic coupling
Acta Crystallogr.,Sect.D, 68, 2012
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3UYH
 | | Crystal structure of an intramolecular human telomeric DNA G-quadruplex bound by the naphthalene diimide compound, MM41 | | Descriptor: | 4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, POTASSIUM ION, human telomeric DNA sequence | | Authors: | Collie, G.W, Neidle, S. | | Deposit date: | 2011-12-06 | | Release date: | 2013-01-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-based design and evaluation of naphthalene diimide g-quadruplex ligands as telomere targeting agents in pancreatic cancer cells.
J.Med.Chem., 56, 2013
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3V0U
 | | Crystal Structure of Perakine Reductase, Founder Member of a Novel AKR Subfamily with Unique Conformational Changes during NADPH Binding | | Descriptor: | Perakine reductase | | Authors: | Sun, L, Chen, Y, Rajendran, C, Panjikar, S, Mueller, U, Wang, M, Rosenthal, C, Mindnich, R, Penning, T.M, Stoeckigt, J. | | Deposit date: | 2011-12-08 | | Release date: | 2012-02-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.203 Å) | | Cite: | Crystal structure of perakine reductase, founding member of a novel aldo-keto reductase (AKR) subfamily that undergoes unique conformational changes during NADPH binding.
J.Biol.Chem., 287, 2012
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3V0S
 | | Crystal Structure of Perakine Reductase, Founder Member of a Novel AKR Subfamily with Unique Conformational Changes during NADPH Binding | | Descriptor: | 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, Perakine reductase | | Authors: | Sun, L, Chen, Y, Rajendran, C, Panjikar, S, Mueller, U, Wang, M, Rosenthal, C, Mindnich, R, Penning, T.M, Stoeckigt, J. | | Deposit date: | 2011-12-08 | | Release date: | 2012-02-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.773 Å) | | Cite: | Crystal structure of perakine reductase, founding member of a novel aldo-keto reductase (AKR) subfamily that undergoes unique conformational changes during NADPH binding.
J.Biol.Chem., 287, 2012
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3UYI
 | | Crystal Structure of Perakine Reductase, Founder Member of a Novel AKR Subfamily with Unique Conformational Changes during NADPH Binding | | Descriptor: | Perakine reductase | | Authors: | Sun, L, Chen, Y, Rajendran, C, Panjikar, S, Mueller, U, Wang, M, Rosenthal, C, Mindnich, R, Penning, T.M, Stoeckigt, J. | | Deposit date: | 2011-12-06 | | Release date: | 2012-02-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.313 Å) | | Cite: | Crystal structure of perakine reductase, founding member of a novel aldo-keto reductase (AKR) subfamily that undergoes unique conformational changes during NADPH binding.
J.Biol.Chem., 287, 2012
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3V0T
 | | Crystal Structure of Perakine Reductase, Founder Member of a Novel AKR Subfamily with Unique Conformational Changes during NADPH Binding | | Descriptor: | 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, Perakine Reductase | | Authors: | Sun, L, Chen, Y, Rajendran, C, Panjikar, S, Mueller, U, Wang, M, Rosenthal, C, Mindnich, R, Penning, T.M, Stoeckigt, J. | | Deposit date: | 2011-12-08 | | Release date: | 2012-02-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.333 Å) | | Cite: | Crystal structure of perakine reductase, founding member of a novel aldo-keto reductase (AKR) subfamily that undergoes unique conformational changes during NADPH binding.
J.Biol.Chem., 287, 2012
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3V1S
 | | Scaffold tailoring by a newly detected Pictet-Spenglerase ac-tivity of strictosidine synthase (STR1): from the common tryp-toline skeleton to the rare piperazino-indole framework | | Descriptor: | 2-(1H-indol-1-yl)ethanamine, Strictosidine synthase | | Authors: | Wu, F, Zhu, H, Sun, L, Rajendran, C, Wang, M, Ren, X, Panjikar, S, Cherkasov, A, Zou, H, Stoeckigt, J. | | Deposit date: | 2011-12-10 | | Release date: | 2012-02-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.328 Å) | | Cite: | Scaffold Tailoring by a Newly Detected Pictet-Spenglerase Activity of Strictosidine Synthase: From the Common Tryptoline Skeleton to the Rare Piperazino-indole Framework
J.Am.Chem.Soc., 134, 2012
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3VJH
 | | Human PPAR GAMMA ligand binding domain in complex with JKPL35 | | Descriptor: | (2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Tomioka, D, Kuwabara, N, Hashimoto, H, Sato, M, Shimizu, T. | | Deposit date: | 2011-10-20 | | Release date: | 2012-08-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Peroxisome proliferator-activated receptors (PPARs) have multiple binding points that accommodate ligands in various conformations: phenylpropanoic acid-type PPAR ligands bind to PPAR in different conformations, depending on the subtype.
J.Med.Chem., 55, 2012
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3IMX
 | | Crystal Structure of human glucokinase in complex with a synthetic activator | | Descriptor: | (2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide, Glucokinase, SODIUM ION, ... | | Authors: | Stams, T, Vash, B. | | Deposit date: | 2009-08-11 | | Release date: | 2009-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes.
J.Med.Chem., 52, 2009
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5XGG
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3IDY
 | | Crystal structure of HIV-gp120 core in complex with CD4-binding site antibody b13, space group C2221 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab b13 heavy chain, Fab b13 light chain, ... | | Authors: | Chen, L, Kwon, Y.D, Zhou, T, Wu, X, O'Dell, S, Cavacini, L, Hessell, A.J, Pancera, M, Tang, M, Xu, L, Yang, Z.Y, Zhang, M.Y, Arthos, J, Burton, D.R, Dimitrov, D.S, Nabel, G.J, Posner, M, Sodroski, J, Wyatt, R, Mascola, J.R, Kwong, P.D. | | Deposit date: | 2009-07-22 | | Release date: | 2009-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural basis of immune evasion at the site of CD4 attachment on HIV-1 gp120.
Science, 326, 2009
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4XQC
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4C0O
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3IMB
 | | Alternative binding mode of restriction endonuclease BcnI to cognate DNA | | Descriptor: | 5'-D(*CP*GP*CP*CP*CP*GP*GP*AP*C)-3', 5'-D(*GP*TP*CP*CP*GP*GP*GP*CP*G)-3', R.BcnI | | Authors: | Sokolowska, M, Kaus-Drobek, M, Czapinska, H, Tamulaitis, G, Szczepanowski, R.H, Siksnys, V, Bochtler, M. | | Deposit date: | 2009-08-10 | | Release date: | 2010-08-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | How BcnI and MvaI distinguish W from S
To be Published
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8G7G
 | | Crystal Structure of FosB from Bacillus cereus with Zinc and (1-hydroxy-2-methylpropyl)phosphonic acid | | Descriptor: | FORMIC ACID, MAGNESIUM ION, Metallothiol transferase FosB, ... | | Authors: | Travis, S, Pang, A.H, Tsodikov, O.V, Garneau-Tsodikova, S, Thompson, M.K. | | Deposit date: | 2023-02-16 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Identification and analysis of small molecule inhibitors of FosB from Staphylococcus aureus.
Rsc Med Chem, 14, 2023
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8G6Z
 | | JAK2 crystal structure in complex with Compound 13 | | Descriptor: | (3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile, 1,2-ETHANEDIOL, Tyrosine-protein kinase JAK2 | | Authors: | Miller, S.T, Ellis, D.A. | | Deposit date: | 2023-02-16 | | Release date: | 2023-06-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility.
J.Med.Chem., 66, 2023
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1PH0
 | | Non-carboxylic Acid-Containing Inhibitor of PTP1B Targeting the Second Phosphotyrosine Site | | Descriptor: | 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZ OIC ACID METHYL ESTER, Protein-tyrosine phosphatase, non-receptor type 1 | | Authors: | Liu, G, Xin, Z, Liang, H, Abad-Zapatero, C, Hajduk, P, Janowick, D, Szczepankiewicz, B, Pei, Z, Hutchins, C.W, Ballaron, S.J. | | Deposit date: | 2003-05-29 | | Release date: | 2003-07-29 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Selective Protein Tyrosine Phosphatase 1B Inhibitors: Targeting the Second Phosphotyrosine Binding Site with Non-Carboxylic Acid-Containing Ligands.
J.Med.Chem., 46, 2003
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