2B1H
 
 | | Crystal structure analysis of anti-HIV-1 V3 Fab 2219 in complex with UG29 peptide | | Descriptor: | Fab 2219, heavy chain, light chain, ... | | Authors: | Stanfield, R.L, Gorny, M.K, Zolla-Pazner, S, Wilson, I.A. | | Deposit date: | 2005-09-15 | | Release date: | 2006-07-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of human immunodeficiency virus type 1 (HIV-1) neutralizing antibody 2219 in complex with three different V3 peptides reveal a new binding mode for HIV-1 cross-reactivity.
J.Virol., 80, 2006
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1XDF
 | | Crystal structure of pathogenesis-related protein LlPR-10.2A from yellow lupine | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, PR10.2A, SODIUM ION | | Authors: | Pasternak, O, Biesiadka, J, Dolot, R, Handschuh, L, Bujacz, G, Sikorski, M.M, Jaskolski, M. | | Deposit date: | 2004-09-06 | | Release date: | 2005-02-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of a yellow lupin pathogenesis-related PR-10 protein belonging to a novel subclass.
Acta Crystallogr.,Sect.D, 61, 2005
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1A69
 | | PURINE NUCLEOSIDE PHOSPHORYLASE IN COMPLEX WITH FORMYCIN B AND SULPHATE (PHOSPHATE) | | Descriptor: | FORMYCIN B, PURINE NUCLEOSIDE PHOSPHORYLASE, SULFATE ION | | Authors: | Koellner, G, Luic, M, Shugar, D, Saenger, W, Bzowska, A. | | Deposit date: | 1998-03-08 | | Release date: | 1998-10-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of the ternary complex of E. coli purine nucleoside phosphorylase with formycin B, a structural analogue of the substrate inosine, and phosphate (Sulphate) at 2.1 A resolution.
J.Mol.Biol., 280, 1998
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4OHJ
 | | Crystal structure of toxic shock syndrome toxin-1 (TSST-1) from Staphylococcus aureus | | Descriptor: | Toxic shock syndrome toxin-1 | | Authors: | Filippova, E.V, Shuvalova, L, Flores, K, Dubrovska, I, Bishop, B, Ngo, H, Yeats, C, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-01-17 | | Release date: | 2014-02-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Crystal structure of toxic shock syndrome toxin-1 (TSST-1) from Staphylococcus aureus
To be Published
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3D02
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5SNQ
 | | PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1891773476 | | Descriptor: | 1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine, 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Brenk, R, Georgiou, C. | | Deposit date: | 2022-05-30 | | Release date: | 2023-12-20 | | Last modified: | 2025-05-07 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Towards new antibiotics: P. aeruginosa FabF ligands discovered by crystallographic fragment screening followed by hit expansion.
Eur.J.Med.Chem., 291, 2025
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4B13
 | | Plasmodium vivax N-myristoyltransferase with a bound benzofuran inhibitor (compound 25) | | Descriptor: | 2-oxopentadecyl-CoA, 4-{[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methyl-1-benzofuran-4-yl]oxy}piperidine, CHLORIDE ION, ... | | Authors: | Yu, Z, Brannigan, J.A, Moss, D.K, Brzozowski, A.M, Wilkinson, A.J, Holder, A.A, Tate, E.W, Leatherbarrow, R.J. | | Deposit date: | 2012-07-06 | | Release date: | 2012-10-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Design and Synthesis of Inhibitors of Plasmodium Falciparum N-Myristoyltransferase, a Promising Target for Antimalarial Drug Discovery.
J.Med.Chem., 55, 2012
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4B6R
 | | Structure of Helicobacter pylori Type II Dehydroquinase inhibited by (2S)-2-(4-methoxy)benzyl-3-dehydroquinic acid | | Descriptor: | (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid, 3-DEHYDROQUINATE DEHYDRATASE, SULFATE ION | | Authors: | Otero, J.M, Llamas-Saiz, A.L, Lence, E, Tizon, L, Peon, A, Prazeres, V.F.V, Lamb, H, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2012-08-14 | | Release date: | 2012-12-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanistic basis of the inhibition of type II dehydroquinase by (2S)- and (2R)-2-benzyl-3-dehydroquinic acids.
ACS Chem. Biol., 8, 2013
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2XU0
 | | Crystal structure of the NTS-DBL1(alpha-1) domain of the Plasmodium falciparum membrane protein 1 (PfEMP1) from the varO strain. | | Descriptor: | ERYTHROCYTE MEMBRANE PROTEIN 1, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Juillerat, A, Lewit-Bentley, A, Guillotte, M, Vigan-Womas, I, Hessler, A, Gangnard, S, England, P, Mercereau-Puijalon, O, Bentley, G.A. | | Deposit date: | 2010-10-14 | | Release date: | 2011-04-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Structure of a Plasmodium Falciparum Pfemp1 Rosetting Domain Reveals a Role for the N-Terminal Segment in Heparin-Mediated Rosette Inhibition.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3PNX
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4LR2
 | | Crystal Structure of Human ENPP4 (apo) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Bis(5'-adenosyl)-triphosphatase ENPP4, ... | | Authors: | Albright, R.A, Braddock, D.T. | | Deposit date: | 2013-07-19 | | Release date: | 2013-12-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Molecular basis of purinergic signal metabolism by ectonucleotide pyrophosphatase/phosphodiesterases 4 and 1 and implications in stroke.
J.Biol.Chem., 289, 2014
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1IWO
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3ZMD
 | | Crystal structure of AbsC, a MarR family transcriptional regulator from Streptomyces coelicolor | | Descriptor: | 1,2-ETHANEDIOL, 2-HYDROXYBENZOIC ACID, CHLORIDE ION, ... | | Authors: | Stevenson, C.E.M, Kock, H, Mootien, S, Davies, S.C, Bibb, M.J, Lawson, D.M. | | Deposit date: | 2013-02-07 | | Release date: | 2013-02-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure of Absc, a Marr Family Transcriptional Regulator from Streptomyces Coelicolor
To be Published
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3MV5
 | | Crystal structure of Akt-1-inhibitor complexes | | Descriptor: | (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine, GSK3-beta peptide, MANGANESE (II) ION, ... | | Authors: | Pandit, J. | | Deposit date: | 2010-05-03 | | Release date: | 2010-06-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Design of selective, ATP-competitive inhibitors of Akt.
J.Med.Chem., 53, 2010
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2XUH
 | | CRYSTAL STRUCTURE OF MACHE-Y337A-TZ2PA6 ANTI COMPLEX (10 MTH) | | Descriptor: | 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE | | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | | Deposit date: | 2010-10-19 | | Release date: | 2010-12-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State
J.Am.Chem.Soc., 132, 2010
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2XUO
 | | CRYSTAL STRUCTURE OF MACHE-Y337A mutant in complex with soaked TZ2PA6 ANTI inhibitor | | Descriptor: | 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, HEXAETHYLENE GLYCOL | | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | | Deposit date: | 2010-10-19 | | Release date: | 2010-12-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State
J.Am.Chem.Soc., 132, 2010
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2XUQ
 | | CRYSTAL STRUCTURE OF the MACHE-Y337A mutant in complex with soaked TZ2PA6 ANTI-SYN inhibitors | | Descriptor: | 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, HEXAETHYLENE GLYCOL | | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | | Deposit date: | 2010-10-20 | | Release date: | 2010-12-08 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State
J.Am.Chem.Soc., 132, 2010
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3ZMG
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | | Descriptor: | BETA-SECRETASE 1, DIMETHYL SULFOXIDE, N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide, ... | | Authors: | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M. | | Deposit date: | 2013-02-08 | | Release date: | 2013-05-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Beta-Secretase (Bace1) Inhibitors with High in Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer'S Disease.
J.Med.Chem., 56, 2013
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4QMQ
 | | MST3 in complex with CP-673451 | | Descriptor: | 1,2-ETHANEDIOL, 1-{2-[5-(2-methoxyethoxy)-1H-benzimidazol-1-yl]quinolin-8-yl}piperidin-4-amine, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2014-06-16 | | Release date: | 2015-07-01 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.769 Å) | | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
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1IF7
 | | Carbonic Anhydrase II Complexed With (R)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide | | Descriptor: | (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE, CARBONIC ANHYDRASE II, MERCURY (II) ION, ... | | Authors: | Grzybowski, B.A, Ishchenko, A.V, Kim, C.-Y, Topalov, G, Chapman, R, Christianson, D.W, Whitesides, G.M, Shakhnovich, E.I. | | Deposit date: | 2001-04-12 | | Release date: | 2001-05-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Combinatorial computational method gives new picomolar ligands for a known enzyme.
Proc.Natl.Acad.Sci.USA, 99, 2002
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5RWJ
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2856434824 | | Descriptor: | 1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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4QMU
 | | MST3 IN COMPLEX WITH JNJ-7706621, 4-({5-AMINO-1-[(2,6-DIFLUOROPHENYL)CARBONYL]-1H-1,2,4-TRIAZOL-3-YL}AMINO)BENZENESULFONAMIDE | | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2014-06-16 | | Release date: | 2015-07-01 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.546 Å) | | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
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1RAS
 | | CRYSTAL STRUCTURE OF A FLUORESCENT DERIVATIVE OF RNASE A | | Descriptor: | 5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE, RIBONUCLEASE A | | Authors: | Baudet-Nessler, S, Jullien, M, Crosio, M.-P, Janin, J. | | Deposit date: | 1993-03-02 | | Release date: | 1993-10-31 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of a fluorescent derivative of RNase A.
Biochemistry, 32, 1993
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4I7F
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1RAR
 | | CRYSTAL STRUCTURE OF A FLUORESCENT DERIVATIVE OF RNASE A | | Descriptor: | 5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE, CHLORIDE ION, RIBONUCLEASE A | | Authors: | Baudet-Nessler, S, Jullien, M, Crosio, M.-P, Janin, J. | | Deposit date: | 1993-03-02 | | Release date: | 1993-10-31 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of a fluorescent derivative of RNase A.
Biochemistry, 32, 1993
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