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4NQ4
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BU of 4nq4 by Molmil
Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 7
Descriptor: Beta-lactamase 2, POTASSIUM ION, ZINC ION
Authors:Gonzalez, J.M, Gonzalez, M.M, Vila, A.J.
Deposit date:2013-11-23
Release date:2014-11-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Inhibition of metallo-lactamases with bicyclic compounds
TO BE PUBLISHED
4NUY
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BU of 4nuy by Molmil
Crystal structure of EndoS, an endo-beta-N-acetyl-glucosaminidase from Streptococcus pyogenes
Descriptor: CALCIUM ION, Endo-beta-N-acetylglucosaminidase F2
Authors:Trastoy, B, Guenther, S, Snyder, G.A, Sundberg, E.J.
Deposit date:2013-12-04
Release date:2014-04-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.609 Å)
Cite:Crystal structure of Streptococcus pyogenes EndoS, an immunomodulatory endoglycosidase specific for human IgG antibodies.
Proc.Natl.Acad.Sci.USA, 111, 2014
4NVE
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BU of 4nve by Molmil
Predicting protein conformational response in prospective ligand discovery
Descriptor: BENZIMIDAZOLE, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Fischer, M, Fraser, J.S.
Deposit date:2013-12-05
Release date:2013-12-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4NQM
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BU of 4nqm by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a triazolo-phthalazine ligand
Descriptor: 2-chloro-N-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide, Bromodomain-containing protein 4, SUCCINIC ACID
Authors:Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2013-11-25
Release date:2013-12-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Crystal Structure of the first bromodomain of human BRD4 in complex with a triazolo-phthalazine ligand
To be Published
4NVO
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BU of 4nvo by Molmil
Predicting protein conformational response in prospective ligand discovery
Descriptor: 3-(thiophen-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Fischer, M, Fraser, J.S.
Deposit date:2013-12-05
Release date:2013-12-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4NR8
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BU of 4nr8 by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with an isoxazolyl-benzimidazole ligand
Descriptor: 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, Bromodomain-containing protein 4, ...
Authors:Filippakopoulos, P, Picaud, S, Felletar, I, Hay, D, Fedorov, O, Martin, S, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2013-11-26
Release date:2013-12-25
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.635 Å)
Cite:Crystal structure of the first bromodomain of human BRD4 in complex with an isoxazolyl-benzimidazole ligand
To be Published
4NWJ
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BU of 4nwj by Molmil
Crystal structure of phosphopglycerate mutase from Staphylococcus aureus in 3-phosphoglyceric acid bound form.
Descriptor: 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, 3-PHOSPHOGLYCERIC ACID, MANGANESE (II) ION
Authors:Roychowdhury, A, Bose, M, Kundu, A, Gujar, A, Das, A.K.
Deposit date:2013-12-06
Release date:2015-01-14
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Complete catalytic cycle of cofactor-independent phosphoglycerate mutase involves a spring-loaded mechanism
Febs J., 282, 2015
4NSN
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BU of 4nsn by Molmil
Crystal structure of purine nucleoside phosphorylase from Porphyromonas gingivalis ATCC 33277, NYSGRC Target 030972, orthorhombic symmetry
Descriptor: ADENINE, Purine nucleoside phosphorylase, SULFATE ION
Authors:Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC)
Deposit date:2013-11-28
Release date:2013-12-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal structure of purine nucleoside phosphorylase from Porphyromonas gingivalis ATCC 33277, NYSGRC Target 030972, orthorhombic symmetry.
To be Published
4EYT
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BU of 4eyt by Molmil
Crystal structure of the C-terminal domain of Tetrahymena telomerase protein p65
Descriptor: SULFATE ION, Telomerase associated protein p65
Authors:Singh, M, Wang, Z, Koo, B.-K, Patel, A, Cascio, D, Collins, K, Feigon, J.
Deposit date:2012-05-01
Release date:2012-06-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural Basis for Telomerase RNA Recognition and RNP Assembly by the Holoenzyme La Family Protein p65.
Mol.Cell, 47, 2012
4NVG
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BU of 4nvg by Molmil
Predicting protein conformational response in prospective ligand discovery
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, PHOSPHATE ION, ...
Authors:Fischer, M, Fraser, J.S.
Deposit date:2013-12-05
Release date:2013-12-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.742 Å)
Cite:Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Nat Chem, 6, 2014
4F15
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BU of 4f15 by Molmil
Molecular basis of infectivity of 2009 pandemic H1N1 influenza A viruses
Descriptor: Fab fragment, heavy chain, light chain, ...
Authors:Kim, K.H, Cho, K.J, Lee, J.H, Park, Y.H, Khan, T.G, Lee, J.Y, Kang, S.H, Alam, I.
Deposit date:2012-05-06
Release date:2013-05-15
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Molecular basis of infectivity of 2009 pandemic H1N1 influenza A viruses
To be Published
4NWW
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BU of 4nww by Molmil
Crystal structure of an N-terminally truncated capsid protein mutant of Orsay virus
Descriptor: CALCIUM ION, Capsid protein
Authors:Tao, Y.J, Guo, Y.R.
Deposit date:2013-12-06
Release date:2014-08-20
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.75 Å)
Cite:Crystal structure of a nematode-infecting virus.
Proc.Natl.Acad.Sci.USA, 111, 2014
4O2Z
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BU of 4o2z by Molmil
Crystal Structure of MPK3 from Leishmania donovani, LdBPK_100540 in the presence of NVP-BBT594
Descriptor: 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide, Mitogen-activated protein kinase 3, putative
Authors:Wernimont, A.K, Walker, J.R, Hutchinson, A, Loppnau, P, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Hui, R, Mangos, M, Structural Genomics Consortium (SGC)
Deposit date:2013-12-17
Release date:2014-01-22
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Crystal Structure of MPK3 from Leishmania donovani, LdBPK_100540 in the presence of NVP-BBT594
To be Published
4NCH
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BU of 4nch by Molmil
Crystal Structure of Pyrococcus furiosis Rad50 L802W mutation
Descriptor: DNA double-strand break repair Rad50 ATPase, SULFATE ION
Authors:Classen, S, Williams, G.J, Arvai, A.S, Williams, R.S.
Deposit date:2013-10-24
Release date:2014-03-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:ATP-driven Rad50 conformations regulate DNA tethering, end resection, and ATM checkpoint signaling.
Embo J., 33, 2014
4F3J
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BU of 4f3j by Molmil
Crystal Structure of Trimeric gC1q Domain of Human C1QTNF5 associated with Late-onset Retinal Macular Degeneration
Descriptor: Complement C1q tumor necrosis factor-related protein 5
Authors:Tu, X, Palczewski, K.
Deposit date:2012-05-09
Release date:2012-11-07
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.337 Å)
Cite:Crystal structure of the globular domain of C1QTNF5: Implications for late-onset retinal macular degeneration.
J.Struct.Biol., 180, 2012
4O0J
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BU of 4o0j by Molmil
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid
Descriptor: (2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid, Integrase, SULFATE ION
Authors:Feng, L, Kvaratskhelia, M.
Deposit date:2013-12-13
Release date:2014-07-02
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:A New Class of Multimerization Selective Inhibitors of HIV-1 Integrase.
Plos Pathog., 10, 2014
4EZA
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BU of 4eza by Molmil
Crystal structure of the atypical phosphoinositide (aPI) binding domain of IQGAP2
Descriptor: Ras GTPase-activating-like protein IQGAP2
Authors:Van Aalten, D.M.F, Dixon, M.J, Gray, A, Schenning, M, Agacan, M, Leslie, N.R, Downes, C.P, Batty, I.H, Nedyalkova, L, Tempel, W, Tong, Y, Zhong, N, Crombet, L, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC)
Deposit date:2012-05-02
Release date:2012-05-16
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:IQGAP Proteins Reveal an Atypical Phosphoinositide (aPI) Binding Domain with a Pseudo C2 Domain Fold.
J.Biol.Chem., 287, 2012
4F08
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BU of 4f08 by Molmil
Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2
Descriptor: 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2
Authors:Murray, J.M.
Deposit date:2012-05-03
Release date:2012-07-04
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Discovery and Optimization of C-2 Methyl Imidazopyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2.
J.Med.Chem., 55, 2012
4F46
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BU of 4f46 by Molmil
Crystal structure of wild type human CD38 in complex with NAADP and ADPRP
Descriptor: ADP-ribosyl cyclase 1, [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate, [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5S)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Authors:Zhang, H, Lee, H.C, Hao, Q.
Deposit date:2012-05-10
Release date:2013-04-03
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Crystal Structures of Human CD38 in Complex with NAADP and ADPRP
MESSENGER, 2, 2013
4NH3
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BU of 4nh3 by Molmil
Structure of human Dicer Platform-PAZ-Connector Helix cassette in complex with 13-mer siRNA having 5'-pU and UU-3' ends (2.6 Angstrom resolution)
Descriptor: 5'-R(P*UP*GP*CP*GP*AP*AP*UP*UP*CP*GP*CP*UP*U)-3', Endoribonuclease Dicer
Authors:Simanshu, D.K, Tian, Y, Patel, D.J.
Deposit date:2013-11-04
Release date:2014-03-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.616 Å)
Cite:A Phosphate-Binding Pocket within the Platform-PAZ-Connector Helix Cassette of Human Dicer.
Mol.Cell, 53, 2014
4NIQ
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BU of 4niq by Molmil
Crystal Structure of Vps4 MIT-Vfa1 MIM2
Descriptor: VPS4-associated protein 1, Vacuolar protein sorting-associated protein 4
Authors:Vild, C.J, Xu, Z.
Deposit date:2013-11-06
Release date:2014-03-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.301 Å)
Cite:Vfa1 Binds to the N-terminal Microtubule-interacting and Trafficking (MIT) Domain of Vps4 and Stimulates Its ATPase Activity.
J.Biol.Chem., 289, 2014
4NIX
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BU of 4nix by Molmil
Crystal structure of trypsiligase (K60E/N143H/Y151H/D189K trypsin) orthorhombic form, zinc-bound
Descriptor: CALCIUM ION, Cationic trypsin, GLYCEROL, ...
Authors:Schoepfel, M, Parthier, C, Stubbs, M.T.
Deposit date:2013-11-08
Release date:2014-02-19
Last modified:2014-03-19
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:N-terminal protein modification by substrate-activated reverse proteolysis.
Angew.Chem.Int.Ed.Engl., 53, 2014
4F32
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BU of 4f32 by Molmil
Crystal structure of 3-oxoacyl-[acyl-carrier-protein] synthase II from Burkholderia vietnamiensis in complex with platencin
Descriptor: 1,2-ETHANEDIOL, 2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2012-05-08
Release date:2012-05-23
Last modified:2014-02-12
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Combining functional and structural genomics to sample the essential Burkholderia structome.
Plos One, 8, 2013
4NJ8
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Crystal structure of the human ANKS3 SAM Domain L52A mutant
Descriptor: Ankyrin repeat and SAM domain-containing protein 3
Authors:Leettola, C.N, Cascio, D, Bowie, J.U.
Deposit date:2013-11-08
Release date:2014-07-16
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Characterization of the SAM domain of the PKD-related protein ANKS6 and its interaction with ANKS3.
Bmc Struct.Biol., 14, 2014
4NK6
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Crystal Structure of the periplasmic alginate epimerase AlgG
Descriptor: Poly(beta-D-mannuronate) C5 epimerase
Authors:Howell, P.L, Wolfram, F, Robinson, H.
Deposit date:2013-11-12
Release date:2014-01-15
Last modified:2014-03-19
Method:X-RAY DIFFRACTION (2.0974 Å)
Cite:Catalytic Mechanism and Mode of Action of the Periplasmic Alginate Epimerase AlgG.
J.Biol.Chem., 289, 2014

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