6OY1
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![BU of 6oy1 by Molmil](/molmil-images/mine/6oy1) | HIV-1 Protease NL4-3 WT in Complex with LR2-26 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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6H7Y
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![BU of 6h7y by Molmil](/molmil-images/mine/6h7y) | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor RNA 1-79-1 | Descriptor: | (2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Motlova, L, Novakova, Z, Barinka, C. | Deposit date: | 2018-07-31 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | 2-Aminoadipic Acid-C(O)-Glutamate Based Prostate-Specific Membrane Antigen Ligands for Potential Use as Theranostics. ACS Med Chem Lett, 9, 2018
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6HKJ
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![BU of 6hkj by Molmil](/molmil-images/mine/6hkj) | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor RNA 2-19-1 | Descriptor: | (2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Motlova, L, Novakova, Z, Barinka, C. | Deposit date: | 2018-09-06 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | 2-Aminoadipic Acid-C(O)-Glutamate Based Prostate-Specific Membrane Antigen Ligands for Potential Use as Theranostics. ACS Med Chem Lett, 9, 2018
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6U30
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![BU of 6u30 by Molmil](/molmil-images/mine/6u30) | The crystal structure of 4-pyridin-3-ylbenzoate-bound CYP199A4 | Descriptor: | 4-(pyridin-3-yl)benzoic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | Deposit date: | 2019-08-21 | Release date: | 2020-02-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.655 Å) | Cite: | Biophysical Techniques for Distinguishing Ligand Binding Modes in Cytochrome P450 Monooxygenases. Biochemistry, 59, 2020
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6OXZ
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![BU of 6oxz by Molmil](/molmil-images/mine/6oxz) | HIV-1 Protease NL4-3 WT in Complex with LR2-20 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.961 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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6OXR
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![BU of 6oxr by Molmil](/molmil-images/mine/6oxr) | HIV-1 Protease NL4-3 WT in Complex with LR-82 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.035 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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6OXU
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![BU of 6oxu by Molmil](/molmil-images/mine/6oxu) | HIV-1 Protease NL4-3 WT in Complex with LR-99 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.861 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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6OY2
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![BU of 6oy2 by Molmil](/molmil-images/mine/6oy2) | HIV-1 Protease NL4-3 WT in Complex with LR2-25 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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8HKJ
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![BU of 8hkj by Molmil](/molmil-images/mine/8hkj) | Crystal structure of the CYP102A5 haem Domain isolated from Bacillus cereus | Descriptor: | Bifunctional cytochrome P450/NADPH--P450 reductase, PALMITIC ACID, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Stanfield, J.K, Onoda, H, Sugimoto, H, Shoji, O. | Deposit date: | 2022-11-27 | Release date: | 2023-04-26 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Investigating the applicability of the CYP102A1-decoy-molecule system to other members of the CYP102A subfamily. J.Inorg.Biochem., 245, 2023
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5M24
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![BU of 5m24 by Molmil](/molmil-images/mine/5m24) | RARg mutant-S371E | Descriptor: | (9cis)-retinoic acid, CHLORIDE ION, DODECYL-ALPHA-D-MALTOSIDE, ... | Authors: | Rochel, N, Sirigu, S. | Deposit date: | 2016-10-11 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Allosteric Regulation in the Ligand Binding Domain of Retinoic Acid Receptor gamma. PLoS ONE, 12, 2017
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3N8D
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![BU of 3n8d by Molmil](/molmil-images/mine/3n8d) | Crystal structure of Staphylococcus aureus VRSA-9 D-Ala:D-Ala ligase | Descriptor: | CHLORIDE ION, D-alanine--D-alanine ligase, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Saul, F.A, Haouz, A, Meziane-Cherif, D. | Deposit date: | 2010-05-28 | Release date: | 2010-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular basis of vancomycin dependence in VanA-type Staphylococcus aureus VRSA-9. J.Bacteriol., 192, 2010
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6OVP
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![BU of 6ovp by Molmil](/molmil-images/mine/6ovp) | |
1M7P
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![BU of 1m7p by Molmil](/molmil-images/mine/1m7p) | Plasmodium Falciparum Triosephosphate isomerase (PfTIM) compled to substrate analog glycerol-3-phosphate (G3P). | Descriptor: | GLYCERALDEHYDE-3-PHOSPHATE, Triosephosphate Isomerase | Authors: | Parthasarathy, S, Balaram, H, Balaram, P, Murthy, M.R.N. | Deposit date: | 2002-07-22 | Release date: | 2002-11-29 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structures of Plasmodium falciparum triosephosphate isomerase complexed to substrate analogues: observation of the catalytic loop in the open conformation in the ligand-bound state. Acta Crystallogr.,Sect.D, 58, 2002
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6QIQ
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![BU of 6qiq by Molmil](/molmil-images/mine/6qiq) | Crystal structure of seleno-derivative CAG repeats with synthetic CMBL3a compound | Descriptor: | CMBL3a, RNA (5'-R(*GP*CP*AP*G)-D(P*(CSL))-R(P*AP*GP*C)-3') | Authors: | Kiliszek, A, Blaszczyk, L, Rypniewski, W, Micura, R, Nakatani, K. | Deposit date: | 2019-01-21 | Release date: | 2019-09-25 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.519 Å) | Cite: | Structural insights into synthetic ligands targeting A-A pairs in disease-related CAG RNA repeats. Nucleic Acids Res., 47, 2019
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6QIT
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![BU of 6qit by Molmil](/molmil-images/mine/6qit) | Crystal structure of CAG repeats with synthetic CMBL3b compound | Descriptor: | CMBL3a, RNA (5'-R(*GP*CP*AP*GP*CP*AP*GP*C)-3') | Authors: | Kiliszek, A, Blaszczyk, L, Rypniewski, W, Nakatani, K. | Deposit date: | 2019-01-21 | Release date: | 2019-09-25 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.501 Å) | Cite: | Structural insights into synthetic ligands targeting A-A pairs in disease-related CAG RNA repeats. Nucleic Acids Res., 47, 2019
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4A11
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![BU of 4a11 by Molmil](/molmil-images/mine/4a11) | Structure of the hsDDB1-hsCSA complex | Descriptor: | DNA DAMAGE-BINDING PROTEIN 1, DNA EXCISION REPAIR PROTEIN ERCC-8 | Authors: | Bohm, K, Scrima, A, Fischer, E.S, Gut, H, Thomae, N.H. | Deposit date: | 2011-09-13 | Release date: | 2011-12-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.31 Å) | Cite: | The Molecular Basis of Crl4(Ddb2/Csa) Ubiquitin Ligase Architecture, Targeting, and Activation. Cell(Cambridge,Mass.), 147, 2011
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3D5U
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![BU of 3d5u by Molmil](/molmil-images/mine/3d5u) | |
6UDB
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![BU of 6udb by Molmil](/molmil-images/mine/6udb) | Spectroscopic and structural characterization of a genetically encoded direct sensor for protein-ligand interactions | Descriptor: | DI(HYDROXYETHYL)ETHER, Streptavidin | Authors: | Mills, J.H, Gleason, P.R, Simmons, C.R, Henderson, J.N, Kartchner, B.K. | Deposit date: | 2019-09-19 | Release date: | 2020-09-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural Origins of Altered Spectroscopic Properties upon Ligand Binding in Proteins Containing a Fluorescent Noncanonical Amino Acid. Biochemistry, 60, 2021
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6HKZ
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![BU of 6hkz by Molmil](/molmil-images/mine/6hkz) | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor RNA 2-49-1 | Descriptor: | (2~{S})-2-[[(2~{S})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Motlova, L, Novakova, Z, Barinka, C. | Deposit date: | 2018-09-09 | Release date: | 2018-12-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | 2-Aminoadipic Acid-C(O)-Glutamate Based Prostate-Specific Membrane Antigen Ligands for Potential Use as Theranostics. ACS Med Chem Lett, 9, 2018
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3PC6
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![BU of 3pc6 by Molmil](/molmil-images/mine/3pc6) | |
1R1V
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![BU of 1r1v by Molmil](/molmil-images/mine/1r1v) | Crystal structure of the metal-sensing transcriptional repressor CzrA from Staphylococcus aureus in the Zn2-form | Descriptor: | ZINC ION, repressor protein | Authors: | Eicken, C, Pennella, M.A, Chen, X, Koshlap, K.M, VanZile, M.L, Sacchettini, J.C, Giedroc, D.P. | Deposit date: | 2003-09-25 | Release date: | 2004-05-18 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A metal-ligand-mediated intersubunit allosteric switch in related SmtB/ArsR zinc sensor proteins. J.Mol.Biol., 333, 2003
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1R22
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![BU of 1r22 by Molmil](/molmil-images/mine/1r22) | Crystal structure of the cyanobacterial metallothionein repressor SmtB (C14S/C61S/C121S mutant) in the Zn2alpha5-form | Descriptor: | Transcriptional repressor smtB, ZINC ION | Authors: | Eicken, C, Pennella, M.A, Chen, X, Koshlap, K.M, VanZile, M.L, Sacchettini, J.C, Giedroc, D.P. | Deposit date: | 2003-09-25 | Release date: | 2004-05-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A metal-ligand-mediated intersubunit allosteric switch in related SmtB/ArsR zinc sensor proteins. J.Mol.Biol., 333, 2003
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6QIV
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![BU of 6qiv by Molmil](/molmil-images/mine/6qiv) | Crystal structure of seleno-derivative CAG repeats with synthetic CMBL4 compound | Descriptor: | CMBL4, RNA (5'-R(*GP*CP*AP*GP*CP*AP*GP*C)-3') | Authors: | Kiliszek, A, Blaszczyk, L, Rypniewski, W, Nakatani, K. | Deposit date: | 2019-01-21 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structural insights into synthetic ligands targeting A-A pairs in disease-related CAG RNA repeats. Nucleic Acids Res., 47, 2019
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3G81
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![BU of 3g81 by Molmil](/molmil-images/mine/3g81) | |
6F0M
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![BU of 6f0m by Molmil](/molmil-images/mine/6f0m) | GLIC mutant E35Q | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | Authors: | Hu, H.D, Delarue, M. | Deposit date: | 2017-11-20 | Release date: | 2018-01-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel. PLoS Biol., 15, 2017
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