3ZWM
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![BU of 3zwm by Molmil](/molmil-images/mine/3zwm) | Crystal structure of ADP ribosyl cyclase complexed with substrate NAD and product cADPR | Descriptor: | ADP-RIBOSYL CYLCASE, CYCLIC ADENOSINE DIPHOSPHATE-RIBOSE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Kotaka, M, Graeff, R, Zhang, L.H, Lee, H.C, Hao, Q. | Deposit date: | 2011-08-02 | Release date: | 2011-11-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Studies of Intermediates Along the Cyclization Pathway of Aplysia Adp-Ribosyl Cyclase. J.Mol.Biol., 415, 2012
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3ZWO
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![BU of 3zwo by Molmil](/molmil-images/mine/3zwo) | Crystal structure of ADP ribosyl cyclase complexed with reaction intermediate | Descriptor: | 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYD ROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2- YL]PYRIDINIUM, ADP-RIBOSYL CYCLASE, GUANOSINE DIPHOSPHATE RIBOSE | Authors: | Kotaka, M, Graeff, R, Zhang, L.H, Lee, H.C, Hao, Q. | Deposit date: | 2011-08-02 | Release date: | 2011-11-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Studies of Intermediates Along the Cyclization Pathway of Aplysia Adp-Ribosyl Cyclase. J.Mol.Biol., 415, 2012
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3ZWY
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![BU of 3zwy by Molmil](/molmil-images/mine/3zwy) | Crystal structure of ADP-ribosyl cyclase complexed with 8-bromo-ADP- ribose and cyclic 8-bromo-cyclic-ADP-ribose | Descriptor: | (2R,3R,4S,5R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,14,15-tetrahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8 ,10-diphosphapentacyclo[18.3.1.1^2,5^.1^13,16^.0^17,21^]hexacosa-1(24),18,20,22-tetraene-8,10-diolate 8,10-dioxide, ADP-RIBOSYL CYCLASE, [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | Authors: | Kotaka, M, Graeff, R, Zhang, L.H, Lee, H.C, Hao, Q. | Deposit date: | 2011-08-03 | Release date: | 2012-08-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Studies of Intermediates Along the Cyclization Pathway of Aplysia Adp-Ribosyl Cyclase. To be Published
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3BHF
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![BU of 3bhf by Molmil](/molmil-images/mine/3bhf) | Crystal structure of R49K mutant of Monomeric Sarcosine Oxidase crystallized in PEG as precipitant | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, Monomeric sarcosine oxidase | Authors: | Hassan-Abdallah, A, Zhao, G, Chen, Z, Mathews, F.S, Jorns, M.S. | Deposit date: | 2007-11-28 | Release date: | 2008-02-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Arginine 49 is a bifunctional residue important in catalysis and biosynthesis of monomeric sarcosine oxidase: a context-sensitive model for the electrostatic impact of arginine to lysine mutations. Biochemistry, 47, 2008
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4LI7
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![BU of 4li7 by Molmil](/molmil-images/mine/4li7) | TANKYRASE-1 complexed with small molecule inhibitor 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide | Descriptor: | 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide, SODIUM ION, SULFATE ION, ... | Authors: | Kirby, C.A, Stams, T. | Deposit date: | 2013-07-02 | Release date: | 2013-08-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor. J.Med.Chem., 56, 2013
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6K9H
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![BU of 6k9h by Molmil](/molmil-images/mine/6k9h) | Human LXR-beta in complex with an agonist | Descriptor: | Oxysterols receptor LXR-beta, ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate | Authors: | Zhang, Z, Zhou, H. | Deposit date: | 2019-06-15 | Release date: | 2020-04-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of new LXR beta agonists as glioblastoma inhibitors. Eur.J.Med.Chem., 194, 2020
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3ZWW
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![BU of 3zww by Molmil](/molmil-images/mine/3zww) | Crystal structure of ADP-ribosyl cyclase complexed with ara-2'F-ADP- ribose at 2.3 angstrom | Descriptor: | ADP-RIBOSYL CYCLASE, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | Authors: | Kotaka, M, Graeff, R, Zhang, L.H, Lee, H.C, Hao, Q. | Deposit date: | 2011-08-03 | Release date: | 2011-11-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Studies of Intermediates Along the Cyclization Pathway of Aplysia Adp-Ribosyl Cyclase. J.Mol.Biol., 415, 2012
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7BV7
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![BU of 7bv7 by Molmil](/molmil-images/mine/7bv7) | INTS3 complexed with INTS6 | Descriptor: | Integrator complex subunit 3, Integrator complex subunit 6 | Authors: | Jia, Y, Bharath, S.R, Song, H. | Deposit date: | 2020-04-09 | Release date: | 2021-07-14 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of the INTS3/INTS6 complex reveals the functional importance of INTS3 dimerization in DSB repair. Cell Discov, 7, 2021
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3ZWN
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![BU of 3zwn by Molmil](/molmil-images/mine/3zwn) | Crystal structure of Aplysia cyclase complexed with substrate NGD and product cGDPR | Descriptor: | 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYD ROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2- YL]PYRIDINIUM, ADP-RIBOSYL CYCLASE, CYCLIC GUANOSINE DIPHOSPHATE-RIBOSE | Authors: | Kotaka, M, Graeff, R, Zhang, L.H, Lee, H.C, Hao, Q. | Deposit date: | 2011-08-02 | Release date: | 2011-11-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Studies of Intermediates Along the Cyclization Pathway of Aplysia Adp-Ribosyl Cyclase. J.Mol.Biol., 415, 2012
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3ZWX
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![BU of 3zwx by Molmil](/molmil-images/mine/3zwx) | Crystal structure of ADP-ribosyl cyclase complexed with 8-bromo-ADP- ribose | Descriptor: | ADP-RIBOSYL CYCLASE, CHLORIDE ION, [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | Authors: | Kotaka, M, Graeff, R, Zhang, L.H, Lee, H.C, Hao, Q. | Deposit date: | 2011-08-03 | Release date: | 2012-08-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural Studies of Intermediates Along the Cyclization Pathway of Aplysia Adp-Ribosyl Cyclase. To be Published
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3ZWP
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![BU of 3zwp by Molmil](/molmil-images/mine/3zwp) | Crystal structure of ADP ribosyl cyclase complexed with ara-2'F-ADP- ribose at 2.1 angstrom | Descriptor: | ADP-RIBOSYL CYCLASE, GLYCEROL, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | Authors: | Kotaka, M, Graeff, R, Zhang, L.H, Lee, H.C, Hao, Q. | Deposit date: | 2011-08-02 | Release date: | 2011-11-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structural Studies of Intermediates Along the Cyclization Pathway of Aplysia Adp-Ribosyl Cyclase. J.Mol.Biol., 415, 2012
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2E9V
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![BU of 2e9v by Molmil](/molmil-images/mine/2e9v) | Structure of h-CHK1 complexed with A859017 | Descriptor: | 18-CHLORO-2-OXO-17-[(PYRIDIN-4-YLMETHYL)AMINO]-2,3,11,12,13,14-HEXAHYDRO-1H,10H-4,8-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECINE-7-CARBONITRILE, Serine/threonine-protein kinase Chk1 | Authors: | Park, C. | Deposit date: | 2007-01-27 | Release date: | 2008-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design, Synthesis and Biological Evaluation of Potent Selective Macrocyclic Chk1 Inhibitors To be Published
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3ZP2
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![BU of 3zp2 by Molmil](/molmil-images/mine/3zp2) | INFLUENZA VIRUS (VN1194) H5 HA A138V mutant with LSTa | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HAEMAGGLUTININ, N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose | Authors: | Liu, J, Stevens, D.J, Gamblin, S.J, Skehel, J.J. | Deposit date: | 2013-02-26 | Release date: | 2013-10-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Changes in the Hemagglutinin of H5N1 Viruses During Human Infection - Influence on Receptor Binding. Virology, 447, 2013
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2E9O
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![BU of 2e9o by Molmil](/molmil-images/mine/2e9o) | Structure of h-CHK1 complexed with AA582939 | Descriptor: | 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID, Serine/threonine-protein kinase Chk1 | Authors: | Park, C. | Deposit date: | 2007-01-26 | Release date: | 2008-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of potent and selective checkpoint kinase 1 inhibitors. Bioorg.Med.Chem., 15, 2007
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6K9G
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![BU of 6k9g by Molmil](/molmil-images/mine/6k9g) | Human LXR-beta in complex with an agonist | Descriptor: | Oxysterols receptor LXR-beta, ~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate | Authors: | Zhang, Z, Zhou, H. | Deposit date: | 2019-06-15 | Release date: | 2020-04-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of new LXR beta agonists as glioblastoma inhibitors. Eur.J.Med.Chem., 194, 2020
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3ZP6
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![BU of 3zp6 by Molmil](/molmil-images/mine/3zp6) | INFLUENZA VIRUS (VN1194) H5 E190D mutant HA with LSTc | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HAEMAGGLUTININ, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose | Authors: | Liu, J, Stevens, D.J, Gamblin, S.J, Skehel, J.J. | Deposit date: | 2013-02-26 | Release date: | 2013-10-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Changes in the Hemagglutinin of H5N1 Viruses During Human Infection - Influence on Receptor Binding. Virology, 447, 2013
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2E9P
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![BU of 2e9p by Molmil](/molmil-images/mine/2e9p) | Structure of h-CHK1 complexed with A771129 | Descriptor: | 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA, Serine/threonine-protein kinase Chk1 | Authors: | Park, C. | Deposit date: | 2007-01-26 | Release date: | 2008-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-Based Design, Synthesis and Biological Evaluation of Potent and Selective Macrocyclic Chk1 Inhibitors To be Published
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2E9U
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![BU of 2e9u by Molmil](/molmil-images/mine/2e9u) | Structure of h-CHK1 complexed with A780125 | Descriptor: | 18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE, Serine/threonine-protein kinase Chk1 | Authors: | Park, C. | Deposit date: | 2007-01-27 | Release date: | 2008-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Design, Synthesis and Biological Evaluation of Potent Selective Macrocyclic Chk1 Inhibitors To be Published
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3ZP0
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![BU of 3zp0 by Molmil](/molmil-images/mine/3zp0) | INFLUENZA VIRUS (VN1194) H5 HA with LSTa | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HEMAGGLUTININ, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose | Authors: | Liu, J, Stevens, D.J, Gamblin, S.J, Skehel, J.J. | Deposit date: | 2013-02-26 | Release date: | 2013-10-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Changes in the Hemagglutinin of H5N1 Viruses During Human Infection - Influence on Receptor Binding. Virology, 447, 2013
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3ZWV
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![BU of 3zwv by Molmil](/molmil-images/mine/3zwv) | Crystal structure of ADP-ribosyl cyclase complexed with ara-2'F-ADP- ribose at 2.3 angstrom | Descriptor: | ADP-RIBOSYL CYCLASE, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | Authors: | Kotaka, M, Graeff, R, Zhang, L.H, Lee, H.C, Hao, Q. | Deposit date: | 2011-08-03 | Release date: | 2011-11-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural studies of intermediates along the cyclization pathway of Aplysia ADP-ribosyl cyclase. J. Mol. Biol., 415, 2012
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7MF1
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![BU of 7mf1 by Molmil](/molmil-images/mine/7mf1) | Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody 47D1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 47D1 Fab heavy chain, ... | Authors: | Yuan, M, Zhu, X, Wilson, I.A. | Deposit date: | 2021-04-08 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.092 Å) | Cite: | Diverse immunoglobulin gene usage and convergent epitope targeting in neutralizing antibody responses to SARS-CoV-2. Cell Rep, 35, 2021
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3BHK
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![BU of 3bhk by Molmil](/molmil-images/mine/3bhk) | Crystal structure of R49K mutant of monomeric sarcosine oxidase crystallized in phosphate as precipitant | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Hassan-Abdallah, A, Zhao, G, Chen, Z, Mathews, F.S, Jorns, M.S. | Deposit date: | 2007-11-28 | Release date: | 2008-02-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Arginine 49 is a bifunctional residue important in catalysis and biosynthesis of monomeric sarcosine oxidase: a context-sensitive model for the electrostatic impact of arginine to lysine mutations. Biochemistry, 47, 2008
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7W8L
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![BU of 7w8l by Molmil](/molmil-images/mine/7w8l) | Crystal Structure of Co-type nitrile hydratase mutant from Pseudonocardia thermophila - M46R | Descriptor: | COBALT (II) ION, Cobalt-containing nitrile hydratase subunit beta, Nitrile hydratase | Authors: | Ma, D, Cheng, Z.Y, Hou, X.D, Peplowski, L, Lai, Q.P, Fu, K, Yin, D.J, Rao, Y.J, Zhou, Z.M. | Deposit date: | 2021-12-08 | Release date: | 2022-08-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.301 Å) | Cite: | Insight into the broadened substrate scope of nitrile hydratase by static and dynamic structure analysis. Chem Sci, 13, 2022
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3MCA
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![BU of 3mca by Molmil](/molmil-images/mine/3mca) | |
4A66
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![BU of 4a66 by Molmil](/molmil-images/mine/4a66) | Mutations in the neighbourhood of CotA-laccase trinuclear site: D116A mutant | Descriptor: | 1,2-ETHANEDIOL, COPPER (II) ION, PEROXIDE ION, ... | Authors: | Silva, C.S, Lindley, P.F, Bento, I. | Deposit date: | 2011-10-31 | Release date: | 2012-01-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | The Role of Asp116 in the Reductive Cleavage of Dioxygen to Water in Cota Laccase: Assistance During the Proton Transfer Mechanism Acta Crystallogr.,Sect.D, 68, 2012
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