6BE0
 
 | | AvrA delL154 with IP6, CoA | | Descriptor: | AvrA, COENZYME A, INOSITOL HEXAKISPHOSPHATE | | Authors: | Labriola, J.M, Nagar, B. | | Deposit date: | 2017-10-24 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.438 Å) | | Cite: | Structural Analysis of the Bacterial Effector AvrA Identifies a Critical Helix Involved in Substrate Recognition.
Biochemistry, 57, 2018
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5ISF
 | | Crystal structure of mouse CARM1 in complex with inhibitor SA0705 | | Descriptor: | 1,2-DIMETHOXYETHANE, 1,2-ETHANEDIOL, 1-METHOXY-2-(2-METHOXYETHOXY)ETHANE, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-03-15 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Crystal structure of mouse CARM1 in complex with inhibitor SA0705
To Be Published
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6AUD
 | | PI3K-gamma K802T in complex with Cpd 8 10-((1-(tert-butyl)piperidin-4-yl)sulfinyl)-2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine | | Descriptor: | 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Murray, J.M, Ultsch, M. | | Deposit date: | 2017-08-31 | | Release date: | 2017-11-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.015 Å) | | Cite: | Design of Selective Benzoxazepin PI3K delta Inhibitors Through Control of Dihedral Angles.
ACS Med Chem Lett, 8, 2017
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5IS6
 | | Crystal structure of mouse CARM1 in complex with Sinefungin at 2.0 Angstroms resolution | | Descriptor: | 1,2-DIMETHOXYETHANE, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-03-15 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.007 Å) | | Cite: | Crystal structure of mouse CARM1 in complex with Sinefungin at 2.0 Angstroms resolution
To Be Published
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5IS9
 | | Crystal structure of mouse CARM1 in complex with inhibitor SA0375 | | Descriptor: | (2S)-2-amino-4-[(3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-1,2,3-triazol-1-yl}propyl){[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}amino]butanoic acid (non-preferred name), 1,2-DIMETHOXYETHANE, 1,2-ETHANEDIOL, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-03-15 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of mouse CARM1 in complex with inhibitor SA0375
To Be Published
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6AVH
 | | GH3.15 acyl acid amido synthetase | | Descriptor: | ADENOSINE MONOPHOSPHATE, GH3.15 acyl acid amido synthetase | | Authors: | Sherp, A.M, Jez, J.M. | | Deposit date: | 2017-09-02 | | Release date: | 2018-02-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.011 Å) | | Cite: | Arabidopsis thalianaGH3.15 acyl acid amido synthetase has a highly specific substrate preference for the auxin precursor indole-3-butyric acid.
J. Biol. Chem., 293, 2018
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5ISD
 | | Crystal structure of mouse CARM1 in complex with inhibitor SA0592 | | Descriptor: | 1,2-ETHANEDIOL, 1-METHOXY-2-(2-METHOXYETHOXY)ETHANE, 5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-03-15 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Crystal structure of mouse CARM1 in complex with inhibitor SA0592
To Be Published
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5ISA
 | | Crystal structure of mouse CARM1 in complex with inhibitor SA0401 | | Descriptor: | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azidopropyl)amino]-2-azanyl-butanoic acid, 1,2-DIMETHOXYETHANE, 1,2-ETHANEDIOL, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-03-15 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of mouse CARM1 in complex with inhibitor SA0401
To Be Published
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5HE8
 | | Bacterial initiation protein | | Descriptor: | Helicase loader, SULFATE ION | | Authors: | Hood, I.V, Berger, J.M. | | Deposit date: | 2016-01-05 | | Release date: | 2016-06-08 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Bacterial initiation protein
To Be Published
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3R8W
 | | Structure of 3-isopropylmalate dehydrogenase isoform 2 from Arabidopsis thaliana at 2.2 angstrom resolution | | Descriptor: | 3-isopropylmalate dehydrogenase 2, chloroplastic, ACETATE ION | | Authors: | He, Y, Galant, A, Pang, Q, Strul, J.M, Balogun, S, Jez, J.M, Chen, S. | | Deposit date: | 2011-03-24 | | Release date: | 2011-06-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural and functional evolution of isopropylmalate dehydrogenases in the leucine and glucosinolate pathways of Arabidopsis thaliana.
J.Biol.Chem., 286, 2011
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5HL4
 | | Acoustic injectors for drop-on-demand serial femtosecond crystallography | | Descriptor: | COBALT HEXAMMINE(III), FE (III) ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Roessler, C.G, Agarwal, R, Allaire, M, Alonso-Mori, R, Andi, B, Bachega, J.F.R, Bommer, M, Brewster, A.S, Browne, M.C, Chatterjee, R, Cho, E, Cohen, A.E, Cowan, M, Datwani, S, Davidson, V.L, Defever, J, Eaton, B, Ellson, R, Feng, Y, Ghislain, L.P, Glownia, J.M, Han, G, Hattne, J, Hellmich, J, Heroux, A, Ibrahim, M, Kern, J, Kuczewski, A, Lemke, H.T, Liu, P, Majlof, L, McClintock, W.M, Myers, S, Nelsen, S, Olechno, J, Orville, A.M, Sauter, N.K, Soares, A.S, Soltis, M.S, Song, H, Stearns, R.G, Tran, R, Tsai, Y, Uervirojnangkoorn, M, Wilmot, C.M, Yachandra, V, Yano, J, Yukl, E.T, Zhu, D, Zouni, A. | | Deposit date: | 2016-01-14 | | Release date: | 2016-01-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Acoustic Injectors for Drop-On-Demand Serial Femtosecond Crystallography.
Structure, 24, 2016
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5H9A
 | | Crystal structure of the Apo form of human cellular retinol binding protein 1 | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Retinol-binding protein 1 | | Authors: | Golczak, M, Arne, J.M, Silvaroli, J.A, Kiser, P.D, Banerjee, S. | | Deposit date: | 2015-12-26 | | Release date: | 2016-03-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.381 Å) | | Cite: | Ligand Binding Induces Conformational Changes in Human Cellular Retinol-binding Protein 1 (CRBP1) Revealed by Atomic Resolution Crystal Structures.
J.Biol.Chem., 291, 2016
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1X7A
 | | Porcine Factor IXa Complexed to 1-{3-[amino(imino)methyl]phenyl}-N-[4-(1H-benzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | | Descriptor: | 1-{3-[AMINO(IMINO)METHYL]PHENYL}-N-[4-(1H-BENZIMIDAZOL-1-YL)-2-FLUOROPHENYL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE, Coagulation Factor IX, light chain, ... | | Authors: | Alexander, R.S, Smallwood, A.M, Smallheer, J.M, Wang, J, Wang, S, Nakajima, S, Rossi, K.A, Barbera, F, Burdick, D, Luettgen, J.M. | | Deposit date: | 2004-08-13 | | Release date: | 2005-08-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | SAR and factor IXa crystal structure of a dual inhibitor of factors IXa and Xa
Bioorg.Med.Chem.Lett., 14, 2004
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5IWD
 | | HCMV DNA polymerase subunit UL44 complex with a small molecule | | Descriptor: | 5-methylidene-3-(methylsulfanyl)-2-benzothiophen-4(5H)-one, DNA polymerase processivity factor | | Authors: | Chen, H, Coen, D.M, Hogle, J.M, Filman, D.J. | | Deposit date: | 2016-03-22 | | Release date: | 2016-11-30 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | A Small Covalent Allosteric Inhibitor of Human Cytomegalovirus DNA Polymerase Subunit Interactions.
ACS Infect Dis, 3, 2017
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6AFP
 | | Crystal structure of class A b-lactamase, PenL, variant Asn136Asp, from Burkholderia thailandensis, in complex with ceftazidime-like boronic acid | | Descriptor: | ACETATE ION, Beta-lactamase, PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE | | Authors: | Cao, T.-P, Choi, J.M, Lee, S.H. | | Deposit date: | 2018-08-08 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.398 Å) | | Cite: | Non-catalytic-Region Mutations Conferring Transition of Class A beta-Lactamases Into ESBLs.
Front Mol Biosci, 2020
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5IUU
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6AFN
 | | Crystal structure of class A b-lactamase, PenL, variant Cys69Tyr, from Burkholderia thailandensis, in complex with ceftazidime-like boronic acid | | Descriptor: | Beta-lactamase, GLYCEROL, PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE | | Authors: | Cao, T.-P, Choi, J.M, Lee, S.H. | | Deposit date: | 2018-08-08 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Non-catalytic-Region Mutations Conferring Transition of Class A beta-Lactamases Into ESBLs.
Front Mol Biosci, 2020
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5I3R
 | | Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor | | Descriptor: | BMP-2-inducible protein kinase, N-[6-(3-{[(cyclopropylmethyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]cyclopropanecarboxamide, PHOSPHATE ION | | Authors: | Counago, R.M, Sorrell, F.J, Krojer, T, Savitsky, P, Elkins, J.M, Axtman, A, Drewry, D, Wells, C, Zhang, C, Zuercher, W, Willson, T.M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Arruda, P, Gileadi, O, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-02-10 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor
To Be Published
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5IS8
 | | Crystal structure of mouse CARM1 in complex with inhibitor SA0271 | | Descriptor: | 1,2-ETHANEDIOL, 5'-{[(3S)-3-amino-3-carboxypropyl](2-chloroethyl)amino}-5'-deoxyadenosine, Histone-arginine methyltransferase CARM1, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-03-15 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.709 Å) | | Cite: | Crystal structure of mouse CARM1 in complex with inhibitor SA0271
To Be Published
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6BHV
 | | Human PARP-1 bound to NAD+ analog benzamide adenine dinucleotide (BAD) | | Descriptor: | Poly [ADP-ribose] polymerase 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) | | Authors: | Pascal, J.M, Langelier, M.F. | | Deposit date: | 2017-10-31 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | NAD+analog reveals PARP-1 substrate-blocking mechanism and allosteric communication from catalytic center to DNA-binding domains.
Nat Commun, 9, 2018
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6BQP
 | | Crystal Structure of the Human CAMKK2B in complex with Crenolanib | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine, Calcium/calmodulin-dependent protein kinase kinase 2 | | Authors: | Counago, R.M, de Souza, G.P, dos Reis, C.V, Ramos, P.Z, Drewry, D, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-11-28 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure of the Human CAMKK2B in complex with Crenolanib
To Be Published
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6BHT
 | | HIV-1 CA hexamer in complex with IP6, orthorhombic crystal form | | Descriptor: | Capsid protein p24, INOSITOL HEXAKISPHOSPHATE | | Authors: | Zadrozny, K, Wagner, J.M, Ganser-Pornillos, B.K, Pornillos, O. | | Deposit date: | 2017-10-31 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.689 Å) | | Cite: | Inositol phosphates are assembly co-factors for HIV-1.
Nature, 560, 2018
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5G64
 | | The complex between human IgE-Fc and two anti-IgE Fab fragments | | Descriptor: | FAB FRAGMENT, IG EPSILON CHAIN C REGION, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Davies, A.M, Allan, E.G, Keeble, A.H, Delgado, J, Cossins, B.P, Mitropoulou, A.N, Pang, M.O.Y, Ceska, T, Beavil, A.J, Craggs, G, Westwood, M, Henry, A.J, McDonnell, J.M, Sutton, B.J. | | Deposit date: | 2016-06-14 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.715 Å) | | Cite: | Allosteric mechanism of action of the therapeutic anti-IgE antibody omalizumab.
J. Biol. Chem., 292, 2017
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5JES
 | | Human carbonic anhydrase II (V121T) 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: | 2016-04-18 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.205 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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6BHS
 | | HIV-1 CA hexamer in complex with IP6, hexagonal crystal form | | Descriptor: | Capsid protein p24, INOSITOL HEXAKISPHOSPHATE | | Authors: | Zadrozny, K, Wagner, J.M, Ganser-Pornillos, B.K, Pornillos, O. | | Deposit date: | 2017-10-31 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Inositol phosphates are assembly co-factors for HIV-1.
Nature, 560, 2018
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