3M7W
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![BU of 3m7w by Molmil](/molmil-images/mine/3m7w) | Crystal Structure of Type I 3-Dehydroquinate Dehydratase (aroD) from Salmonella typhimurium LT2 in Covalent Complex with Dehydroquinate | Descriptor: | 1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID, 3-dehydroquinate dehydratase, GLYCEROL | Authors: | Minasov, G, Light, S.H, Shuvalova, L, Papazisi, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2010-03-17 | Release date: | 2010-04-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Insights into the mechanism of type I dehydroquinate dehydratases from structures of reaction intermediates. J.Biol.Chem., 286, 2011
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3VG2
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![BU of 3vg2 by Molmil](/molmil-images/mine/3vg2) | Iodide derivative of human LFABP | Descriptor: | Fatty acid-binding protein, liver, IODIDE ION, ... | Authors: | Sharma, A, Yogavel, M, Sharma, A. | Deposit date: | 2011-08-03 | Release date: | 2012-06-20 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Utility of anion and cation combinations for phasing of protein structures. J.Struct.Funct.Genom., 13, 2012
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3VUW
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![BU of 3vuw by Molmil](/molmil-images/mine/3vuw) | Crystal structure of A20 ZF7 in complex with linear ubiquitin, form I | Descriptor: | POTASSIUM ION, Polyubiquitin-C, Tumor necrosis factor alpha-induced protein 3, ... | Authors: | Nishimasu, H, Ishitani, R, Nureki, O. | Deposit date: | 2012-07-09 | Release date: | 2013-02-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Specific recognition of linear polyubiquitin by A20 zinc finger 7 is involved in NF-kappaB regulation Embo J., 31, 2012
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3MDA
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![BU of 3mda by Molmil](/molmil-images/mine/3mda) | DNA polymerase lambda in complex with araC | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*AP*CP*(CAR))-3'), DNA (5'-D(*CP*GP*GP*CP*GP*GP*TP*AP*CP*TP*G)-3'), DNA (5'-D(P*GP*CP*CP*G)-3'), ... | Authors: | Garcia-Diaz, M, Murray, M, Kunkel, T, Chou, K.M. | Deposit date: | 2010-03-30 | Release date: | 2010-04-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.031 Å) | Cite: | Interaction between DNA Polymerase lambda and anticancer nucleoside analogs. J.Biol.Chem., 285, 2010
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3MGI
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![BU of 3mgi by Molmil](/molmil-images/mine/3mgi) | Ternary complex of a DNA polymerase lambda loop mutant | Descriptor: | 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE, DNA, DNA (5'-D(*CP*AP*GP*TP*AP*T)-3'), ... | Authors: | Garcia-Diaz, M, Bebenek, K, Zhou, R.Z, Povirk, L.F, Kunkel, T. | Deposit date: | 2010-04-06 | Release date: | 2010-05-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.603 Å) | Cite: | Loop 1 modulates the fidelity of DNA polymerase lambda Nucleic Acids Res., 38, 2010
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3W1W
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![BU of 3w1w by Molmil](/molmil-images/mine/3w1w) | Protein-drug complex | Descriptor: | 1,2-ETHANEDIOL, 2-HYDROXYBENZOIC ACID, CHOLIC ACID, ... | Authors: | Ishii, R, Gupta, V, Yamaguchi, Y, Handa, H, Nureki, O. | Deposit date: | 2012-11-21 | Release date: | 2013-10-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.006 Å) | Cite: | Salicylic Acid induces mitochondrial injury by inhibiting ferrochelatase heme biosynthesis activity Mol.Pharmacol., 84, 2013
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7RWF
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![BU of 7rwf by Molmil](/molmil-images/mine/7rwf) | Crystal structure of CDK2 in complex with TW8672 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-08-19 | Release date: | 2022-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
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5QD2
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![BU of 5qd2 by Molmil](/molmil-images/mine/5qd2) | Crystal structure of BACE complex with BMC017 | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCS
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![BU of 5qcs by Molmil](/molmil-images/mine/5qcs) | Crystal structure of BACE complex with BMC024 | Descriptor: | (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QDC
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![BU of 5qdc by Molmil](/molmil-images/mine/5qdc) | Crystal structure of BACE complex with BMC019 hydrolyzed | Descriptor: | (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide, Beta-secretase 1, GLYCEROL | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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3IEI
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![BU of 3iei by Molmil](/molmil-images/mine/3iei) | |
3M2W
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![BU of 3m2w by Molmil](/molmil-images/mine/3m2w) | Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor | Descriptor: | 2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2 | Authors: | Kroemer, M, Revesz, L, Be, C, Izaac, A, Huppertz, C, Schlapbach, A, Scheufler, C. | Deposit date: | 2010-03-08 | Release date: | 2010-07-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II. Bioorg.Med.Chem.Lett., 20, 2010
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5QCW
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![BU of 5qcw by Molmil](/molmil-images/mine/5qcw) | Crystal structure of BACE complex with BMC021 | Descriptor: | (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QDA
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![BU of 5qda by Molmil](/molmil-images/mine/5qda) | Crystal structure of BACE complex with BMC013 | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCO
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![BU of 5qco by Molmil](/molmil-images/mine/5qco) | Crystal structure of BACE complex with BMC016 | Descriptor: | (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD7
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![BU of 5qd7 by Molmil](/molmil-images/mine/5qd7) | Crystal structure of BACE complex with BMC014 | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCQ
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![BU of 5qcq by Molmil](/molmil-images/mine/5qcq) | Crystal structure of BACE complex with BMC025 | Descriptor: | (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QDD
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![BU of 5qdd by Molmil](/molmil-images/mine/5qdd) | Crystal structure of BACE complex with BMC020 hydrolyzed | Descriptor: | (10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide, Beta-secretase 1, GLYCEROL | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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3M03
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![BU of 3m03 by Molmil](/molmil-images/mine/3m03) | Crystal structure of human Orc6 fragment | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Origin recognition complex subunit 6, SULFATE ION | Authors: | Liu, S.X, Wu, L.J, Sun, J, Wang, H.F, Liu, Y.F. | Deposit date: | 2010-03-02 | Release date: | 2011-03-09 | Last modified: | 2014-03-05 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural analysis of human Orc6 protein reveals a homology with transcription factor TFIIB Proc.Natl.Acad.Sci.USA, 108, 2011
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5TRL
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![BU of 5trl by Molmil](/molmil-images/mine/5trl) | |
7S84
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![BU of 7s84 by Molmil](/molmil-images/mine/7s84) | Crystal structure of CDK2 liganded with compound TW8972 | Descriptor: | 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-17 | Release date: | 2022-09-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
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2X4P
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![BU of 2x4p by Molmil](/molmil-images/mine/2x4p) | Crystal structure of MHC CLass I HLA-A2.1 bound to a photocleavable peptide | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, BETA-2-MICROGLOBULIN, GLYCEROL, ... | Authors: | Celie, P.H.N, Toebes, M, Rodenko, B, Ovaa, H, Perrakis, A, Schumacher, T.N.M. | Deposit date: | 2010-02-02 | Release date: | 2010-03-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Class I Major Histocompatibility Complexes Loaded by a Periodate Trigger. J.Am.Chem.Soc., 131, 2009
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5QD3
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![BU of 5qd3 by Molmil](/molmil-images/mine/5qd3) | Crystal structure of BACE complex with BMC010 | Descriptor: | (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCY
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![BU of 5qcy by Molmil](/molmil-images/mine/5qcy) | Crystal structure of BACE complex with BMC008 | Descriptor: | (9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5TRM
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![BU of 5trm by Molmil](/molmil-images/mine/5trm) | |