4WGI
 
 | | A Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1) | | Descriptor: | (2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid, FORMIC ACID, MAGNESIUM ION, ... | | Authors: | Clifton, M.C, Fairman, J.W, Fang, C, D'Souza, B, Fulroth, B, Leed, A, McCarren, P, Wang, L, Wang, Y, Kaushik, V, Palmer, M, Wei, G, Golub, T.R, Hubbard, B.K, Serrano-Wu, M.H. | | Deposit date: | 2014-09-18 | | Release date: | 2014-11-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1).
Acs Med.Chem.Lett., 5, 2014
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4WK5
 | | Crystal structure of a Isoprenoid Synthase family member from Thermotoga neapolitana DSM 4359, target EFI-509458 | | Descriptor: | Geranyltranstransferase | | Authors: | Toro, R, Bhosle, R, Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Whalen, K.L, Gerlt, J.A, Poulter, C.D, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2014-10-01 | | Release date: | 2014-11-19 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of a Isoprenoid Synthase family member from Thermotoga neapolitana DSM 4359, target EFI-509458
To be published
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2G83
 | | Structure of activated G-alpha-i1 bound to a nucleotide-state-selective peptide: Minimal determinants for recognizing the active form of a G protein alpha subunit | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(i), alpha-1 subunit, ... | | Authors: | Johnston, C.A, Ramer, J.K, Blaesius, R, Kuhlman, B, Arshavsky, V.Y, Siderovski, D.P. | | Deposit date: | 2006-03-01 | | Release date: | 2006-10-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Minimal Determinants for Binding Activated Galpha from the Structure of a Galpha(i1)-Peptide Dimer.
Biochemistry, 45, 2006
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4WF5
 | | Crystal structure of E.Coli DsbA soaked with compound 4 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, COPPER (II) ION, ... | | Authors: | Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. | | Deposit date: | 2014-09-12 | | Release date: | 2015-01-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Angew.Chem.Int.Ed.Engl., 54, 2015
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4X6H
 | | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. | | Descriptor: | 4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide, 4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide, Cathepsin K, ... | | Authors: | Borisek, J, Mohar, B, Vizovisek, M, Sosnowski, P, Turk, D, Turk, B, Novic, M. | | Deposit date: | 2014-12-08 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.
J.Med.Chem., 58, 2015
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4WEY
 | | Crystal structure of E.Coli DsbA in complex with compound 17 | | Descriptor: | 1,2-ETHANEDIOL, N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine, Thiol:disulfide interchange protein | | Authors: | Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. | | Deposit date: | 2014-09-11 | | Release date: | 2015-01-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Angew.Chem.Int.Ed.Engl., 54, 2015
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4WGG
 | | STRUCTURE OF THE TERNARY COMPLEX OF A ZINGIBER OFFICINALE DOUBLE BOND REDUCTASE IN COMPLEX WITH NADP AND CONIFERYL ALDEHYDE | | Descriptor: | (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal, Double Bond Reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Collery, J, Langlois d'Estaintot, B, Buratto, J, Granier, T, Gallois, B, Willis, M.A, Sang, Y, Flores-Sanchez, I.J, Gang, D.R. | | Deposit date: | 2014-09-18 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | STRUCTURE OF ZINGIBER OFFICINALE DOUBLE BOND REDUCTASE
to be published
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4X6J
 | | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. | | Descriptor: | 2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide, CHLORIDE ION, Cathepsin K, ... | | Authors: | Borisek, J, Mohar, B, Vizovisek, M, Sosnowski, P, Turk, D, Turk, B, Novic, M. | | Deposit date: | 2014-12-08 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.
J.Med.Chem., 58, 2015
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4WF4
 | | Crystal structure of E.Coli DsbA co-crystallised in complex with compound 4 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, Thiol:disulfide interchange protein | | Authors: | Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. | | Deposit date: | 2014-09-12 | | Release date: | 2015-01-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Angew.Chem.Int.Ed.Engl., 54, 2015
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4X5R
 | | Crystal structure of FimH in complex with a squaryl-phenyl alpha-D-mannopyranoside derivative | | Descriptor: | 2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside, Protein FimH, SULFATE ION | | Authors: | Preston, R.C, Jakob, R.P, Fiege, B, Zihlmann, P, Rabbani, S, Schwardt, O, Jiang, X, Ernst, B, Maier, T. | | Deposit date: | 2014-12-05 | | Release date: | 2015-05-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The Tyrosine Gate of the Bacterial Lectin FimH: A Conformational Analysis by NMR Spectroscopy and X-ray Crystallography.
Chembiochem, 16, 2015
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4X5P
 | | Crystal structure of FimH in complex with a benzoyl-amidophenyl alpha-D-mannopyranoside | | Descriptor: | 4-{[3-chloro-4-(alpha-D-mannopyranosyloxy)phenyl]carbamoyl}benzoic acid, Protein FimH | | Authors: | Preston, R.C, Jakob, R.P, Fiege, B, Zihlmann, P, Rabbani, S, Schwardt, O, Jiang, X, Ernst, B, Maier, T. | | Deposit date: | 2014-12-05 | | Release date: | 2015-05-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (0.997 Å) | | Cite: | The Tyrosine Gate of the Bacterial Lectin FimH: A Conformational Analysis by NMR Spectroscopy and X-ray Crystallography.
Chembiochem, 16, 2015
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4X5Q
 | | Crystal structure of FimH in complex with 5-nitro-indolinylphenyl alpha-D-mannopyranoside | | Descriptor: | 4-(5-nitro-1H-indol-1-yl)phenyl alpha-D-mannopyranoside, Protein FimH | | Authors: | Preston, R.C, Jakob, R.P, Fiege, B, Zihlmann, P, Rabbani, S, Schwardt, O, Jiang, X, Ernst, B, Maier, T. | | Deposit date: | 2014-12-05 | | Release date: | 2015-05-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | The Tyrosine Gate of the Bacterial Lectin FimH: A Conformational Analysis by NMR Spectroscopy and X-ray Crystallography.
Chembiochem, 16, 2015
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4X50
 | | Crystal structure of FimH in complex with biphenyl alpha-D-mannopyranoside | | Descriptor: | Protein FimH, biphenyl-4-yl alpha-D-mannopyranoside | | Authors: | Preston, R.C, Jakob, R.P, Fiege, B, Zihlmann, P, Rabbani, S, Schwardt, O, Jiang, X, Ernst, B, Maier, T. | | Deposit date: | 2014-12-04 | | Release date: | 2015-05-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Tyrosine Gate of the Bacterial Lectin FimH: A Conformational Analysis by NMR Spectroscopy and X-ray Crystallography.
Chembiochem, 16, 2015
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4X6I
 | | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. | | Descriptor: | 2-amino-4-bromo-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}benzamide, Cathepsin K, SULFATE ION | | Authors: | Borisek, J, Mohar, B, Vizovisek, M, Sosnowski, P, Turk, D, Turk, B, Novic, M. | | Deposit date: | 2014-12-08 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.
J.Med.Chem., 58, 2015
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5JDT
 | | Structure of Spin-labelled T4 lysozyme mutant L118C-R1 at 100K | | Descriptor: | AZIDE ION, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Loll, B, Consentius, P, Gohlke, U, Mueller, R, Kaupp, M, Heinemann, U, Wahl, M.C, Risse, T. | | Deposit date: | 2016-04-17 | | Release date: | 2016-09-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Tracking Transient Conformational States of T4 Lysozyme at Room Temperature Combining X-ray Crystallography and Site-Directed Spin Labeling.
J.Am.Chem.Soc., 138, 2016
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5JBS
 | | Conformational changes during monomer-to-dimer transition of Brucella suis VirB8 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Arya, T, Sharifahmadian, M, Sygusch, J, Baron, B. | | Deposit date: | 2016-04-13 | | Release date: | 2017-03-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | NMR analyses, X-ray crystallography and small-molecule probing reveal conformational shifts during monomer-to-dimer transition of Brucella suis VirB8
To Be Published
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5JCQ
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5JD7
 | | PKG I's Carboxyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with PET-cGMP | | Descriptor: | 3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one, cGMP-dependent protein kinase 1 | | Authors: | Campbell, J.C, Sankaran, B, Kim, C.W. | | Deposit date: | 2016-04-15 | | Release date: | 2017-08-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.749 Å) | | Cite: | Structural Basis of Analog Specificity in PKG I and II.
ACS Chem. Biol., 12, 2017
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1MI6
 | | Docking of the modified RF2 X-ray structure into the Low Resolution Cryo-EM map of RF2 E.coli 70S Ribosome | | Descriptor: | peptide chain release factor RF-2 | | Authors: | Rawat, U.B.S, Zavialov, A.V, Sengupta, J, Valle, M, Grassucci, R.A, Linde, J, Vestergaard, B, Ehrenberg, M, Frank, J. | | Deposit date: | 2002-08-22 | | Release date: | 2003-01-14 | | Last modified: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (12.8 Å) | | Cite: | A cryo-electron microscopic study of ribosome-bound termination factor RF2
Nature, 421, 2003
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5J8O
 | | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor | | Descriptor: | (2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid, Programmed cell death 1 ligand 1 | | Authors: | Zak, K.M, Grudnik, P, Guzik, K, Zieba, B.J, Musielak, B, Doemling, P, Dubin, G, Holak, T.A. | | Deposit date: | 2016-04-08 | | Release date: | 2016-04-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for small molecule targeting of the programmed death ligand 1 (PD-L1).
Oncotarget, 7, 2016
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5JAV
 | | Crystal structure of Staphylococcal nuclease variant Delta+PHS Y91D at cryogenic temperature | | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | | Authors: | Skerritt, L.A, Robinson, A.C, Schlessman, J.L, Garcia-Moreno E, B. | | Deposit date: | 2016-04-12 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.895 Å) | | Cite: | Crystal structure of Staphylococcal nuclease variant Delta+PHS Y91D at cryogenic temperature
To be Published
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1MI0
 | | Crystal Structure of the redesigned protein G variant NuG2 | | Descriptor: | immunoglobulin-binding protein G | | Authors: | Nauli, S, Kuhlman, B, Le Trong, I, Stenkamp, R.E, Teller, D.C, Baker, D. | | Deposit date: | 2002-08-21 | | Release date: | 2002-09-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structures and increased stabilization of the protein G variants with switched folding pathways NuG1 and NuG2
Biochemistry, 11, 2002
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1MO9
 | | NADPH DEPENDENT 2-KETOPROPYL COENZYME M OXIDOREDUCTASE/CARBOXYLASE COMPLEXED WITH 2-KETOPROPYL COENZYME M | | Descriptor: | (2-[2-KETOPROPYLTHIO]ETHANESULFONATE, FLAVIN-ADENINE DINUCLEOTIDE, orf3 | | Authors: | Nocek, B, Jang, S.B, Jeong, M.S, Clark, D.D, Ensign, S.A, Peters, J.W. | | Deposit date: | 2002-09-08 | | Release date: | 2002-11-27 | | Last modified: | 2012-05-09 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Basis for CO2 Fixation by a Novel Member of the Disulfide Oxidoreductase Family of Enzymes,
2-Ketopropyl Coenzyme M Oxidoreductase/Carboxylase
Biochemistry, 41, 2002
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5JG3
 | | Human carbonic anhydrase II (121T/N67Q) complexed with benzo[d]thiazole-2-sulfonamide | | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | Deposit date: | 2016-04-19 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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1MOG
 | | Crystal structure of H. salinarum dodecin | | Descriptor: | CHLORIDE ION, Dodecin, MAGNESIUM ION, ... | | Authors: | Bieger, B, Essen, L.-O, Oesterhelt, D. | | Deposit date: | 2002-09-09 | | Release date: | 2003-04-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of Halophilic Dodecin: A Novel, Dodecameric Flavin Binding Protein from Halobacterium salinarum
Structure, 11, 2003
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