1LY3
 
 | | ANALYSIS OF QUINAZOLINE AND PYRIDOPYRIMIDINE N9-C10 REVERSED BRIDGE ANTIFOLATES IN COMPLEX WITH NADP+ AND PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE | | Descriptor: | 2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]QUINAZOLINE, DIHYDROFOLATE REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V, Galitsky, N, Luft, J.R, Pangborn, W, Queener, S.F, Gangjee, A. | | Deposit date: | 2002-06-06 | | Release date: | 2002-08-28 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Analysis of quinazoline and pyrido[2,3-d]pyrimidine N9-C10 reversed-bridge antifolates in complex with NADP+ and Pneumocystis carinii dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 58, 2002
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1H5O
 | | Solution structure of Crotamine, a neurotoxin from Crotalus durissus terrificus | | Descriptor: | MYOTOXIN | | Authors: | Nicastro, G, Franzoni, L, De Chiara, C, Mancin, C.A, Giglio, J.R, Spisni, A. | | Deposit date: | 2001-05-23 | | Release date: | 2003-05-09 | | Last modified: | 2013-07-24 | | Method: | SOLUTION NMR | | Cite: | Solution Structure of Crotamine, a Na+ Channel Affecting Toxin from Crotalus Durissus Terrificus Venom
Eur.J.Biochem., 270, 2003
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3KV5
 | | Structure of KIAA1718, human Jumonji demethylase, in complex with N-oxalylglycine | | Descriptor: | FE (II) ION, JmjC domain-containing histone demethylation protein 1D, N-OXALYLGLYCINE, ... | | Authors: | Horton, J.R, Upadhyay, A.K, Qi, H.H, Zhang, X, Shi, Y, Cheng, X. | | Deposit date: | 2009-11-29 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Enzymatic and structural insights for substrate specificity of a family of jumonji histone lysine demethylases.
Nat.Struct.Mol.Biol., 17, 2010
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3L1X
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1GTK
 | | Time-resolved and static-ensemble structural chemistry of hydroxymethylbilane synthase | | Descriptor: | 3-[5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid, PORPHOBILINOGEN DEAMINASE | | Authors: | Helliwell, J.R, Nieh, Y.P, Raftery, J, Cassetta, A, Habash, J, Carr, P.D, Ursby, T, Wulff, M, Thompson, A.W, Niemann, A.C, Haedener, A. | | Deposit date: | 2002-01-16 | | Release date: | 2003-01-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Time-Resolved and Static-Ensemble Structural Chemistry of Hydroxymethylbilane Synthase
Faraday Discuss., 122, 2003
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1H0R
 | | Type II Dehydroquinase from Mycobacterium tuberculosis complexed with 2,3-anhydro-quinic acid | | Descriptor: | 2,3 -ANHYDRO-QUINIC ACID, 3-DEHYDROQUINATE DEHYDRATASE, CHLORIDE ION, ... | | Authors: | Roszak, A.W, Robinson, D.A, Frederickson, M, Abell, C, Coggins, J.R, Lapthorn, A.J. | | Deposit date: | 2002-06-27 | | Release date: | 2003-10-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Basis for Selectivity of Oxime Based Inhibitors Towards Type II Dehydroquinase from Mycobacterium Tuberculosis
To be Published
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1E6C
 | | K15M MUTANT OF SHIKIMATE KINASE FROM ERWINIA CHRYSANTHEMI | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ... | | Authors: | Maclean, J, Krell, T, Coggins, J.R, Lapthorn, A.J. | | Deposit date: | 2000-08-10 | | Release date: | 2001-06-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Biochemical and X-Ray Crystallographic Studies on Shikimate Kinase: The Important Structural Role of the P-Loop Lysine
Protein Sci., 10, 2001
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1MOL
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1CPB
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2Y80
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | | Descriptor: | 6-CHLORO-N-{(3S)-1-[(1S)-1-(DIMETHYLAMINO)-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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1WVJ
 | | Exploring the GluR2 ligand-binding core in complex with the bicyclic AMPA analogue (S)-4-AHCP | | Descriptor: | 3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL)-L-ALANINE, GLYCEROL, SULFATE ION, ... | | Authors: | Nielsen, B.B, Pickering, D.S, Greenwood, J.R, Brehm, L, Gajhede, M, Schousboe, A, Kastrup, J.S. | | Deposit date: | 2004-12-15 | | Release date: | 2005-04-26 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Exploring the GluR2 ligand-binding core in complex with the bicyclical AMPA analogue (S)-4-AHCP
FEBS J., 272, 2005
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1SCS
 | | HIGH-RESOLUTION STRUCTURES OF SINGLE-METAL-SUBSTITUTED CONCANAVALIN A: THE CO,CA-PROTEIN AT 1.6 ANGSTROMS AND THE NI,CA-PROTEIN AT 2.0 ANGSTROMS | | Descriptor: | CALCIUM ION, COBALT (II) ION, CONCANAVALIN A | | Authors: | Emmerich, C, Helliwell, J.R, Redshaw, M, Naismith, J.H, Harrop, S.J, Raftery, J, Kalb, A.J, Yariv, J, Dauter, Z, Wilson, K.S. | | Deposit date: | 1993-12-06 | | Release date: | 1994-05-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | High-resolution structures of single-metal-substituted concanavalin A: the Co,Ca-protein at 1.6 A and the Ni,Ca-protein at 2.0 A.
Acta Crystallogr.,Sect.D, 50, 1994
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2Y6P
 | | Evidence for a Two-Metal-Ion-Mechanism in the Kdo- Cytidylyltransferase KdsB | | Descriptor: | 3-DEOXY-MANNO-OCTULOSONATE CYTIDYLYLTRANSFERASE, BETA-MERCAPTOETHANOL, CYTIDINE-5'-TRIPHOSPHATE, ... | | Authors: | Schmidt, H, Mesters, J.R, Mamat, U, Hilgenfeld, R. | | Deposit date: | 2011-01-25 | | Release date: | 2011-08-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Evidence for a Two-Metal-Ion Mechanism in the Cytidyltransferase Kdsb, an Enzyme Involved in Lipopolysaccharide Biosynthesis.
Plos One, 6, 2011
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1WOU
 | | Crystal Structure of human Trp14 | | Descriptor: | thioredoxin -related protein, 14 kDa | | Authors: | Woo, J.R, Kim, S.J, Jeong, W, Cho, Y.H, Lee, S.C, Chung, Y.J, Rhee, S.G, Ryu, S.E. | | Deposit date: | 2004-08-25 | | Release date: | 2004-09-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of cellular redox regulation by human TRP14
J.Biol.Chem., 279, 2004
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2JAC
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2Y7X
 | | The discovery of potent and long-acting oral factor Xa inhibitors with tetrahydroisoquinoline and benzazepine P4 motifs | | Descriptor: | 6-CHLORO-N-[(3S)-1-(5-FLUORO-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL)-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Watson, N.S, Adams, C, Belton, D, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Harling, J.D, Irving, W.R, Irvine, S, Kleanthous, S, McLay, I.M, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Young, R.J. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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2JBK
 | | membrane-bound glutamate carboxypeptidase II (GCPII) in complex with quisqualic acid (quisqualate, alpha-amino-3,5-dioxo-1,2,4- oxadiazolidine-2-propanoic acid) | | Descriptor: | (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PROPIONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Mesters, J.R, Henning, K, Hilgenfeld, R. | | Deposit date: | 2006-12-07 | | Release date: | 2006-12-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Human Glutamate Carboxypeptidase II Inhibition: Structures of Gcpii in Complex with Two Potent Inhibitors, Quisqualate and 2-Pmpa.
Acta Crystallogr.,Sect.D, 63, 2007
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4C3V
 | | Extensive counter-ion interactions with subtilisin in aqueous medium, no Cs soak | | Descriptor: | CALCIUM ION, SODIUM ION, SUBTILISIN CARLSBERG, ... | | Authors: | Cianci, M, Negroni, J, Helliwell, J.R, Halling, P.J. | | Deposit date: | 2013-08-27 | | Release date: | 2014-08-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Extensive Counter-Ion Interactions Seen at the Surface of Subtilisin in an Aqueous Medium
Rsc Adv, 2014
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1TF1
 | | Crystal Structure of the E. coli Glyoxylate Regulatory Protein Ligand Binding Domain | | Descriptor: | Negative regulator of allantoin and glyoxylate utilization operons | | Authors: | Walker, J.R, Skarina, T, Kudrytska, M, Joachimiak, A, Arrowsmith, C, Edwards, A, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2004-05-26 | | Release date: | 2004-08-03 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and biochemical study of effector molecule recognition by the E.coli glyoxylate and allantoin utilization regulatory protein AllR.
J.Mol.Biol., 358, 2006
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2YZ4
 | | The neutron structure of concanavalin A at 2.2 Angstroms | | Descriptor: | CALCIUM ION, Concanavalin A, MANGANESE (II) ION | | Authors: | Ahmed, H.U, Blakeley, M.P, Cianci, M, Hubbard, J.A, Helliwell, J.R. | | Deposit date: | 2007-05-02 | | Release date: | 2008-02-05 | | Last modified: | 2023-10-25 | | Method: | NEUTRON DIFFRACTION (2.2 Å) | | Cite: | The determination of protonation states in proteins.
Acta Crystallogr.,Sect.D, 63, 2007
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1TD5
 | | Crystal Structure of the Ligand Binding Domain of E. coli IclR. | | Descriptor: | Acetate operon repressor | | Authors: | Walker, J.R, Evdokimova, L, Zhang, R.-G, Bochkarev, A, Joachimiak, A, Arrowsmith, C, Edwards, A, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2004-05-21 | | Release date: | 2004-07-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Analyses of the Ligand Binding Sites of the IclR family of transcriptional regulators
To be Published
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2YPN
 | | Hydroxymethylbilane synthase | | Descriptor: | 3-[5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid, PROTEIN (HYDROXYMETHYLBILANE SYNTHASE) | | Authors: | Nieh, Y.P, Raftery, J, Weisgerber, S, Habash, J, Schotte, F, Ursby, T, Wulff, M, Haedener, A, Campbell, J.W, Hao, Q, Helliwell, J.R. | | Deposit date: | 1999-01-11 | | Release date: | 1999-02-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Accurate and highly complete synchrotron protein crystal Laue diffraction data using the ESRF CCD and the Daresbury Laue software
J.Synchrotron Radiat., 6, 1999
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1SHK
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4CHJ
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2ZD8
 | | SHV-1 class A beta-lactamase complexed with meropenem | | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | | Authors: | Nukaga, M, Knox, J.R, Hujer, A, Bonomo, R.A. | | Deposit date: | 2007-11-20 | | Release date: | 2008-09-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Inhibition of class A beta-lactamases by carbapenems: crystallographic observation of two conformations of meropenem in SHV-1.
J.Am.Chem.Soc., 130, 2008
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