5SHR
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![BU of 5shr by Molmil](/molmil-images/mine/5shr) | Crystal Structure of human phosphodiesterase 10 in complex with N-[(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)methyl]-N,2-dimethyl-5-phenyl-1,2,4-triazol-3-amine | Descriptor: | MAGNESIUM ION, N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-N,1-dimethyl-3-phenyl-1H-1,2,4-triazol-5-amine, ZINC ION, ... | Authors: | Joseph, C, Benz, J, Flohr, A, Rudolph, M.G. | Deposit date: | 2022-02-01 | Release date: | 2022-10-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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6HFZ
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![BU of 6hfz by Molmil](/molmil-images/mine/6hfz) | Crystal structure of a two-domain esterase (CEX) active on acetylated mannans | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, GDSL-like protein | Authors: | Michalak, L, La Rosa, S.L, Rohr, A.K, Aachmann, F.L, Westereng, B. | Deposit date: | 2018-08-22 | Release date: | 2019-09-11 | Last modified: | 2020-04-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A pair of esterases from a commensal gut bacterium remove acetylations from all positions on complex beta-mannans. Proc.Natl.Acad.Sci.USA, 117, 2020
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6HH9
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![BU of 6hh9 by Molmil](/molmil-images/mine/6hh9) | Crystal structure of a two-domain esterase (CEX) active on acetylated mannans co-crystallized with mannopentaose | Descriptor: | GDSL-like protein, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose | Authors: | Michalak, L, La Rosa, S.L, Rohr, A.K, Aachmann, F.L, Westereng, B. | Deposit date: | 2018-08-27 | Release date: | 2019-09-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A pair of esterases from a commensal gut bacterium remove acetylations from all positions on complex beta-mannans. Proc.Natl.Acad.Sci.USA, 117, 2020
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1PZU
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![BU of 1pzu by Molmil](/molmil-images/mine/1pzu) | An asymmetric NFAT1-RHR homodimer on a pseudo-palindromic, Kappa-B site | Descriptor: | 5'-D(*AP*AP*TP*GP*GP*AP*AP*AP*TP*TP*CP*CP*TP*C)-3', 5'-D(*TP*TP*GP*AP*GP*GP*AP*AP*TP*TP*TP*CP*CP*A)-3', Nuclear factor of activated T-cells, ... | Authors: | Jin, L, Sliz, P, Chen, L, Macian, F, Rao, A, Hogan, P.G, Harrison, S.C. | Deposit date: | 2003-07-14 | Release date: | 2003-09-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | An asymmetric NFAT1 dimer on a pseudo-palindromic KB-like DNA site Nat.Struct.Biol., 10, 2003
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4KS6
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![BU of 4ks6 by Molmil](/molmil-images/mine/4ks6) | Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134S mutant with covalent inhibitor that modifies Cys-165 causing disorder in 166-174 stretch | Descriptor: | 1,2-ETHANEDIOL, Botulinum neurotoxin A light chain, DI(HYDROXYETHYL)ETHER, ... | Authors: | Stura, E.A, Vera, L, Guitot, K, Dive, V. | Deposit date: | 2013-05-17 | Release date: | 2014-06-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Covalent modification of the active site cysteine stresses Clostridium botulinum neurotoxin A To be Published
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4N64
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![BU of 4n64 by Molmil](/molmil-images/mine/4n64) | |
3PWH
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![BU of 3pwh by Molmil](/molmil-images/mine/3pwh) | Thermostabilised Adenosine A2A Receptor | Descriptor: | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, Adenosine receptor A2a | Authors: | Dore, A.S, Robertson, N, Errey, J.C, Ng, I, Tehan, B, Hurrell, E, Magnani, F, Tate, C.G, Weir, M, Marshall, F.H. | Deposit date: | 2010-12-08 | Release date: | 2011-09-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.296 Å) | Cite: | Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine Structure, 19, 2011
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4MZK
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![BU of 4mzk by Molmil](/molmil-images/mine/4mzk) | Crystal Structure of MTIP from Plasmodium falciparum in complex with pGly[807,811], a stapled myoA tail peptide | Descriptor: | Myosin A tail domain interacting protein, pGly[807,811], a stapled myoA tail peptide | Authors: | Douse, C.H, Garnett, J.A, Maas, S.J, Cota, E, Tate, E.W. | Deposit date: | 2013-09-30 | Release date: | 2013-11-06 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Crystal Structures of Stapled and Hydrogen Bond Surrogate Peptides Targeting a Fully Buried Protein-Helix Interaction. Acs Chem.Biol., 8, 2014
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4K3X
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![BU of 4k3x by Molmil](/molmil-images/mine/4k3x) | |
5RSA
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![BU of 5rsa by Molmil](/molmil-images/mine/5rsa) | |
4NB3
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![BU of 4nb3 by Molmil](/molmil-images/mine/4nb3) | Crystal structure of RPA70N in complex with a 3,4 dichlorophenylalanine ATRIP derived peptide | Descriptor: | 3,4 dichlorophenylalanine ATRIP derived peptide, Replication protein A 70 kDa DNA-binding subunit | Authors: | Feldkamp, M.D, Frank, A.O, Vangamudi, B, Souza-Fagundes, E.M, Luzwik, J.W, Cortez, D, Olejniczak, O.T, Waterson, A.G, Rossanese, O.W, Fesik, S.W, Chazin, W.J. | Deposit date: | 2013-10-22 | Release date: | 2014-02-26 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Discovery of a Potent Stapled Helix Peptide That Binds to the 70N Domain of Replication Protein A. J.Med.Chem., 57, 2014
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3ODI
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![BU of 3odi by Molmil](/molmil-images/mine/3odi) | Crystal structure of cyclophilin A in complex with Voclosporin E-ISA247 | Descriptor: | Cyclophilin A, Voclosporin | Authors: | Kuglstatter, A, Stihle, M, Benz, J, Hennig, M. | Deposit date: | 2010-08-11 | Release date: | 2011-02-16 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for the cyclophilin A binding affinity and immunosuppressive potency of E-ISA247 (voclosporin). Acta Crystallogr.,Sect.D, 67, 2011
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4BHN
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![BU of 4bhn by Molmil](/molmil-images/mine/4bhn) | Crystal Structures of Ask1-inhibitor Complexes | Descriptor: | 4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide, GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5 | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | Deposit date: | 2013-04-04 | Release date: | 2013-07-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design. Protein Sci., 22, 2013
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3ODL
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![BU of 3odl by Molmil](/molmil-images/mine/3odl) | Crystal structure of cyclophilin A in complex with Voclosporin Z-ISA247 | Descriptor: | Cyclophilin A, Voclosporin | Authors: | Kuglstatter, A, Stihle, M, Benz, J, Hennig, M. | Deposit date: | 2010-08-11 | Release date: | 2011-02-16 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Structural basis for the cyclophilin A binding affinity and immunosuppressive potency of E-ISA247 (voclosporin). Acta Crystallogr.,Sect.D, 67, 2011
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3H0E
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![BU of 3h0e by Molmil](/molmil-images/mine/3h0e) | 3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as Potent Non-Peptidic Inhibitors of Caspase-3 | Descriptor: | (10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol, Caspase-3 | Authors: | Xu, W. | Deposit date: | 2009-04-09 | Release date: | 2009-11-17 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.997 Å) | Cite: | 3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as potent non-peptidic inhibitors of caspase-3 Bioorg.Med.Chem., 17, 2009
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4HUS
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![BU of 4hus by Molmil](/molmil-images/mine/4hus) | Crystal structure of streptogramin group A antibiotic acetyltransferase VatA from Staphylococcus aureus in complex with virginiamycin M1 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Stogios, P.J, Minasov, G, Evdokimova, E, Wawrzak, Z, Yim, V, Krishnamoorthy, M, Di Leo, R, Courvalin, P, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-11-03 | Release date: | 2012-11-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Potential for Reduction of Streptogramin A Resistance Revealed by Structural Analysis of Acetyltransferase VatA. Antimicrob.Agents Chemother., 58, 2014
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3H0Y
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![BU of 3h0y by Molmil](/molmil-images/mine/3h0y) | Aurora A in complex with a bisanilinopyrimidine | Descriptor: | 2-chloro-N-[4-({5-fluoro-2-[(4-hydroxyphenyl)amino]pyrimidin-4-yl}amino)phenyl]benzamide, SULFATE ION, Serine/threonine-protein kinase 6 | Authors: | Wiesmann, C, Ultsch, M.H, Cochran, A.G. | Deposit date: | 2009-04-10 | Release date: | 2009-07-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B. J.Med.Chem., 52, 2009
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4EL4
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![BU of 4el4 by Molmil](/molmil-images/mine/4el4) | Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134S/C165S double mutant | Descriptor: | 1,2-ETHANEDIOL, Botulinum neurotoxin A light chain, GLYCEROL, ... | Authors: | Stura, E.A, Vera, L, Ptchelkine, D, Dive, V. | Deposit date: | 2012-04-10 | Release date: | 2012-08-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural Framework for Covalent Inhibition of Clostridium botulinum Neurotoxin A by Targeting Cys165. J.Biol.Chem., 287, 2012
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6A6D
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![BU of 6a6d by Molmil](/molmil-images/mine/6a6d) | Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 2.90A resolution | Descriptor: | DEPHOSPHO COENZYME A, MAGNESIUM ION, Phosphopantetheine adenylyltransferase, ... | Authors: | Singh, P.K, Gupta, A, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2018-06-27 | Release date: | 2018-07-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 2.90A resolution To Be Published
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1QLN
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![BU of 1qln by Molmil](/molmil-images/mine/1qln) | STRUCTURE OF A TRANSCRIBING T7 RNA POLYMERASE INITIATION COMPLEX | Descriptor: | BACTERIOPHAGE T7 RNA POLYMERASE, DNA (5- D (P*CP*TP*CP*CP*CP*TP*AP*TP*AP*GP*TP*GP*AP*GP*TP*CP*GP*TP* AP*TP*TP*A)-3), DNA (5-D(P*TP*AP*AP*TP*AP*CP*GP*AP*CP*TP*CP*AP*CP*TP*A)-3), ... | Authors: | Cheetham, G.M.T, Steitz, T.A. | Deposit date: | 1999-09-01 | Release date: | 2000-02-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of a Transcribing T7 RNA Polymerase Initiation Complex Science, 286, 1999
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4CE7
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![BU of 4ce7 by Molmil](/molmil-images/mine/4ce7) | Crystal structure of a novel unsaturated beta-glucuronyl hydrolase enzyme, belonging to family GH105, involved in ulvan degradation | Descriptor: | NITRATE ION, UNSATURATED 3S-RHAMNOGLYCURONYL HYDROLASE | Authors: | Nyvall Collen, P, Jeudy, A, Groisillier, A, Coutinho, P.M, Helbert, W, Czjzek, M. | Deposit date: | 2013-11-09 | Release date: | 2014-01-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Novel Unsaturated Beta-Glucuronyl Hydrolase Involved in Ulvan Degradation Unveils the Versatility of Stereochemistry Requirements in Family Gh105. J.Biol.Chem., 289, 2014
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4LUV
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![BU of 4luv by Molmil](/molmil-images/mine/4luv) | Fragment-Based Discovery of a Potent Inhibitor of Replication Protein A Protein-Protein Interactions | Descriptor: | 1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid, 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid, Replication protein A 70 kDa DNA-binding subunit | Authors: | Feldkamp, M.D, Frank, A.O, Kennedy, J.P, Waterson, A.G, Olejnczak, E.O, Pelz, N.F, Patrone, J.D, Vangamudi, B, Camper, D.V, Rossanese, O.W, Fesik, S.W, Chazin, W.J. | Deposit date: | 2013-07-25 | Release date: | 2013-12-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach. J.Med.Chem., 56, 2013
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4K3Y
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![BU of 4k3y by Molmil](/molmil-images/mine/4k3y) | |
4G6R
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![BU of 4g6r by Molmil](/molmil-images/mine/4g6r) | Minimal Hairpin Ribozyme in the Transition State with G8I Variation | Descriptor: | Loop A Ribozyme strand, Loop A Substrate strand, Loop B Ribozyme Strand, ... | Authors: | Liberman, J.A, Jenkins, J.L, Krucinska, J, Wedekind, J.E. | Deposit date: | 2012-07-19 | Release date: | 2012-08-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.832 Å) | Cite: | A Transition-State Interaction Shifts Nucleobase Ionization toward Neutrality To Facilitate Small Ribozyme Catalysis. J.Am.Chem.Soc., 134, 2012
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4KUF
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![BU of 4kuf by Molmil](/molmil-images/mine/4kuf) | Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134 mutant with MTSEA modified Cys-165 causing stretch disorder | Descriptor: | (2S)-2-hydroxybutanedioic acid, 1,2-ETHANEDIOL, Botulinum neurotoxin A light chain, ... | Authors: | Stura, E.A, Vera, L, Ptchelkine, D, Bakirci, H, Garcia, S, Dive, V. | Deposit date: | 2013-05-22 | Release date: | 2014-07-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.697 Å) | Cite: | Covalent modification of the active site cysteine stresses Clostridium botulinum neurotoxin A To be Published
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