1XPZ
 
 | | Structure of human carbonic anhydrase II with 4-[4-O-sulfamoylbenzyl)(4-cyanophenyl)amino]-4H-[1,2,4]-triazole | | Descriptor: | 4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE, Carbonic anhydrase II, ZINC ION | | Authors: | Lloyd, M.D, Thiyagarajan, N, Ho, Y.T, Woo, L.W.L, Sutcliffe, O.B, Purohit, A, Reed, M.J, Acharya, K.R, Potter, B.V.L. | | Deposit date: | 2004-10-11 | | Release date: | 2005-05-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | First Crystal Structures of Human Carbonic Anhydrase II in Complex with Dual Aromatase-Steroid Sulfatase Inhibitors(,)
Biochemistry, 44, 2005
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7PX5
 | | ATAD2 in complex with 1-Methyl-2-quinolone | | Descriptor: | 1,2-ETHANEDIOL, 1-METHYLQUINOLIN-2(1H)-ONE, ATPase family AAA domain-containing protein 2, ... | | Authors: | Martin, M.P, Noble, M.E.N. | | Deposit date: | 2021-10-07 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Exiting the tunnel of uncertainty: crystal soak to validated hit.
Acta Crystallogr D Struct Biol, 78, 2022
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3I0G
 | | Crystal structure of GTB C80S/C196S + DA + UDP-Gal | | Descriptor: | ABO glycosyltransferase, MANGANESE (II) ION, URIDINE-5'-DIPHOSPHATE, ... | | Authors: | Schuman, B, Persson, M, Landry, R.C, Polakowski, R, Weadge, J.T, Seto, N.O.L, Borisova, S, Palcic, M.M, Evans, S.V. | | Deposit date: | 2009-06-25 | | Release date: | 2010-08-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Cysteine-to-serine mutants dramatically reorder the active site of human ABO(H) blood group B glycosyltransferase without affecting activity: structural insights into cooperative substrate binding
J.Mol.Biol., 402, 2010
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5O87
 | | Crystal structure of wild type Aplysia californica AChBP in complex with nicotine | | Descriptor: | (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Dawson, A, Hunter, W.N, de Souza, J.O, Trumper, P. | | Deposit date: | 2017-06-12 | | Release date: | 2018-06-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Engineering a surrogate human heteromeric alpha / beta glycine receptor orthosteric site exploiting the structural homology and stability of acetylcholine-binding protein.
Iucrj, 6, 2019
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4Y7S
 | | Crystal Structure of the CFEM protein Csa2 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, HEME B/C, ... | | Authors: | Dvir, H, Weissman, Z, Nasser, L, Hiya, D, Kornitzer, D. | | Deposit date: | 2015-02-16 | | Release date: | 2016-08-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis of haem-iron acquisition by fungal pathogens.
Nat Microbiol, 1, 2016
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5XAA
 | | Complete structure factors and an atomic model of the calcium pump (SERCA1A) and associated phospholipids in the E2-ALF-(TG) crystals of P21212 symmetry | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, MAGNESIUM ION, OCTANOIC ACID [3S-[3ALPHA, ... | | Authors: | Norimatsu, Y, Hasegawa, K, Shimizu, N, Toyoshima, C. | | Deposit date: | 2017-03-11 | | Release date: | 2017-05-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Protein-phospholipid interplay revealed with crystals of a calcium pump.
Nature, 545, 2017
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7MMZ
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5M6E
 | | Small Molecule inhibitors of IAP | | Descriptor: | 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone, DIMETHYL SULFOXIDE, E3 ubiquitin-protein ligase XIAP, ... | | Authors: | Williams, P.A. | | Deposit date: | 2016-10-25 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP).
J. Med. Chem., 60, 2017
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5M6L
 | | Small Molecule inhibitors of IAP | | Descriptor: | 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | | Authors: | Williams, P.A. | | Deposit date: | 2016-10-25 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP).
J. Med. Chem., 60, 2017
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5M6M
 | | Small Molecule inhibitors of IAP | | Descriptor: | 1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | | Authors: | Williams, P.A. | | Deposit date: | 2016-10-25 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP).
J. Med. Chem., 60, 2017
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1M6C
 | | V68N MYOGLOBIN WITH CO | | Descriptor: | CARBON MONOXIDE, PROTEIN (MYOGLOBIN), PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Murshudov, G.N, Krzywda, S, Brzozowski, A.M, Jaskolski, M, Scott, E.E, Klizas, S.A, Gibson, Q.H, Olson, J.S, Wilkinson, A.J. | | Deposit date: | 1998-08-12 | | Release date: | 1998-08-19 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Stabilizing bound O2 in myoglobin by valine68 (E11) to asparagine substitution.
Biochemistry, 37, 1998
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6WR1
 | | Human steroidogenic cytochrome P450 17A1 mutant N52Y with inhibitor abiraterone | | Descriptor: | Abiraterone, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase | | Authors: | Petrunak, E.M, Bart, A.G, Scott, E.E. | | Deposit date: | 2020-04-29 | | Release date: | 2021-05-05 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Human cytochrome P450 17A1 structures with metabolites of prostate cancer drug abiraterone reveal substrate-binding plasticity and a second binding site.
J.Biol.Chem., 299, 2023
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6WR0
 | | Human steroidogenic cytochrome P450 17A1 with 3-keto-delta4-abiraterone analog | | Descriptor: | (8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Petrunak, E.M, Bart, A.G, Scott, E.E. | | Deposit date: | 2020-04-29 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Human cytochrome P450 17A1 structures with metabolites of prostate cancer drug abiraterone reveal substrate-binding plasticity and a second binding site.
J.Biol.Chem., 299, 2023
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5VHW
 | | GluA2-0xGSG1L bound to ZK | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Glutamate receptor 2,Germ cell-specific gene 1-like protein, {[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl]methyl}phosphonic acid | | Authors: | Twomey, E.C, Yelshanskaya, M.V, Grassucci, R.A, Frank, J, Sobolevsky, A.I. | | Deposit date: | 2017-04-13 | | Release date: | 2017-05-03 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (7.8 Å) | | Cite: | Structural Bases of Desensitization in AMPA Receptor-Auxiliary Subunit Complexes.
Neuron, 94, 2017
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4DLP
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6WW0
 | | Human steroidogenic cytochrome P450 17A1 with 3-keto-5alpha-abiraterone analog | | Descriptor: | (5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-one, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Petrunak, E.M, Bart, A.G, Scott, E.E. | | Deposit date: | 2020-05-07 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Human cytochrome P450 17A1 structures with metabolites of prostate cancer drug abiraterone reveal substrate-binding plasticity and a second binding site.
J.Biol.Chem., 299, 2023
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5AD2
 | | Bivalent binding to BET bromodomains | | Descriptor: | (3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Waring, M.J, Chen, H, Rabow, A.A, Walker, G, Bobby, R, Boiko, S, Bradbury, R.H, Callis, R, Dale, I, Daniels, D, Flavell, L, Holdgate, G, Jowitt, T.A, Kikhney, A, McAlister, M, Ogg, D, Patel, J, Petteruti, P, Robb, G.R, Robers, M, Stratton, N, Svergun, D.I, Wang, W, Whittaker, D. | | Deposit date: | 2015-08-19 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Potent and Selective Bivalent Inhibitors of Bet Bromodomains
Nat.Chem.Biol., 12, 2016
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5XA9
 | | Complete structure factors and an atomic model of the calcium pump (SERCA1A) and associated phospholipids in the E2-ALF-(TG) crystals of C2 symmetry | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, MAGNESIUM ION, OCTANOIC ACID [3S-[3ALPHA, ... | | Authors: | Norimatsu, Y, Hasegawa, K, Shimizu, N, Toyoshima, C. | | Deposit date: | 2017-03-11 | | Release date: | 2017-06-14 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Protein-phospholipid interplay revealed with crystals of a calcium pump.
Nature, 545, 2017
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2W1U
 | | A family 32 carbohydrate-binding module, from the Mu toxin produced by Clostridium perfringens, in complex with beta-D-glcNAc-beta(1,3) galNAc | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-alpha-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose, ACETATE ION, ... | | Authors: | Ficko-Blean, E, Boraston, A.B. | | Deposit date: | 2008-10-20 | | Release date: | 2009-05-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | N-Acetylglucosamine Recognition by a Family 32 Carbohydrate-Binding Module from Clostridium Perfringens Nagh.
J.Mol.Biol., 390, 2009
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6X83
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2EFN
 | | Crystal Structure of Ser 32 to Ala of ST1022 from Sulfolobus tokodaii 7 | | Descriptor: | 150aa long hypothetical transcriptional regulator, MAGNESIUM ION | | Authors: | Kumarevel, T.S, Karthe, P, Nakano, N, Shinkai, A, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2007-02-23 | | Release date: | 2008-02-26 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Crystal structure of glutamine receptor protein from Sulfolobus tokodaii strain 7 in complex with its effector L-glutamine: implications of effector binding in molecular association and DNA binding.
Nucleic Acids Res., 36, 2008
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3I0E
 | | Crystal structure of GTB C80S/C196S + H-antigen | | Descriptor: | ABO glycosyltransferase, alpha-L-fucopyranose-(1-2)-hexyl beta-D-galactopyranoside | | Authors: | Schuman, B, Persson, M, Landry, R.C, Polakowski, R, Weadge, J.T, Seto, N.O.L, Borisova, S, Palcic, M.M, Evans, S.V. | | Deposit date: | 2009-06-25 | | Release date: | 2010-08-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Cysteine-to-serine mutants dramatically reorder the active site of human ABO(H) blood group B glycosyltransferase without affecting activity: structural insights into cooperative substrate binding
J.Mol.Biol., 402, 2010
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3I0L
 | | Crystal structure of GTB C80S/C196S/C209S + DA + UDP-Gal | | Descriptor: | ABO glycosyltransferase, URIDINE-5'-DIPHOSPHATE, alpha-L-fucopyranose-(1-2)-hexyl beta-D-galactopyranoside, ... | | Authors: | Schuman, B, Persson, M, Landry, R.C, Polakowski, R, Weadge, J.T, Seto, N.O.L, Borisova, S, Palcic, M.M, Evans, S.V. | | Deposit date: | 2009-06-25 | | Release date: | 2010-08-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Cysteine-to-serine mutants dramatically reorder the active site of human ABO(H) blood group B glycosyltransferase without affecting activity: structural insights into cooperative substrate binding
J.Mol.Biol., 402, 2010
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6X82
 | | Crystal Structure of TNFalpha with isoquinoline compound 4 | | Descriptor: | 8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline, Tumor necrosis factor | | Authors: | Longenecker, K.L, Stoll, V.S. | | Deposit date: | 2020-06-01 | | Release date: | 2021-01-13 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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6X86
 | | Crystal Structure of TNFalpha with indolinone compound 11 | | Descriptor: | 3-[(6-{2-[(3R)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1H-indol-1-yl)methyl]pyridine-2-carbonitrile, Tumor necrosis factor | | Authors: | Longenecker, K.L, Stoll, V.S. | | Deposit date: | 2020-06-01 | | Release date: | 2021-01-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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