1KAK
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![BU of 1kak by Molmil](/molmil-images/mine/1kak) | Human Tyrosine Phosphatase 1B Complexed with an Inhibitor | Descriptor: | PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1, {[7-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALEN-2-YL]-DIFLUORO-METHYL}-PHOSPHONIC ACID | Authors: | Jia, Z, Ye, Q, Dinaut, A.N, Wang, Q, Waddleton, D, Payette, P, Ramachandran, C, Kennedy, B, Hum, G, Taylor, S.D. | Deposit date: | 2001-11-02 | Release date: | 2002-06-19 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of protein tyrosine phosphatase 1B in complex with inhibitors bearing two phosphotyrosine mimetics. J.Med.Chem., 44, 2001
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1JCA
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![BU of 1jca by Molmil](/molmil-images/mine/1jca) | Non-standard Design of Unstable Insulin Analogues with Enhanced Activity | Descriptor: | ZINC ION, insulin a, insulin b | Authors: | Weiss, M.A, Wan, Z, Zhao, M, Chu, Y.-C, Nakagawa, S.H, Burke, G.T, Jia, W, Hellmich, R, Katsoyannis, P.G. | Deposit date: | 2001-06-08 | Release date: | 2001-06-20 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Non-standard insulin design: structure-activity relationships at the periphery of the insulin receptor. J.Mol.Biol., 315, 2002
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1KME
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![BU of 1kme by Molmil](/molmil-images/mine/1kme) | CRYSTAL STRUCTURE OF BACTERIORHODOPSIN CRYSTALLIZED FROM BICELLES | Descriptor: | 2,10,23-TRIMETHYL-TETRACOSANE, Bacteriorhodopsin, RETINAL, ... | Authors: | Faham, S, Bowie, J.U. | Deposit date: | 2001-12-14 | Release date: | 2002-02-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Bicelle crystallization: a new method for crystallizing membrane proteins yields a monomeric bacteriorhodopsin structure. J.Mol.Biol., 316, 2002
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8KA8
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![BU of 8ka8 by Molmil](/molmil-images/mine/8ka8) | Cryo-EM structure of SARS-CoV-2 Delta RBD in complex with golden hamster ACE2 (local refinement) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ... | Authors: | Niu, S, Zhao, Z.N, Chai, Y, Gao, G.F. | Deposit date: | 2023-08-02 | Release date: | 2024-01-31 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (2.96 Å) | Cite: | Structural basis and analysis of hamster ACE2 binding to different SARS-CoV-2 spike RBDs. J.Virol., 98, 2024
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8KC2
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![BU of 8kc2 by Molmil](/molmil-images/mine/8kc2) | Cryo-EM structure of SARS-CoV-2 BA.3 RBD in complex with golden hamster ACE2 (local refinement) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ... | Authors: | Niu, S, Zhao, Z.N, Chai, Y, Gao, G.F. | Deposit date: | 2023-08-05 | Release date: | 2024-01-31 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | Structural basis and analysis of hamster ACE2 binding to different SARS-CoV-2 spike RBDs. J.Virol., 98, 2024
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1KVQ
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![BU of 1kvq by Molmil](/molmil-images/mine/1kvq) | UDP-GALACTOSE 4-EPIMERASE COMPLEXED WITH UDP-PHENOL | Descriptor: | 1,2-ETHANEDIOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | Authors: | Thoden, J.B, Gulick, A.M, Holden, H.M. | Deposit date: | 1997-03-07 | Release date: | 1998-06-17 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Molecular structures of the S124A, S124T, and S124V site-directed mutants of UDP-galactose 4-epimerase from Escherichia coli. Biochemistry, 36, 1997
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5Q0U
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![BU of 5q0u by Molmil](/molmil-images/mine/5q0u) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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5Q0O
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![BU of 5q0o by Molmil](/molmil-images/mine/5q0o) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide, Bile acid receptor, CHLORIDE ION, ... | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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5Q14
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![BU of 5q14 by Molmil](/molmil-images/mine/5q14) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}-3-fluorobenzoic acid, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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5Q1C
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![BU of 5q1c by Molmil](/molmil-images/mine/5q1c) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(trans-4-hydroxycyclohexyl)acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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1KMV
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![BU of 1kmv by Molmil](/molmil-images/mine/1kmv) | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE (SRI-9662), A LIPOPHILIC ANTIFOLATE | Descriptor: | (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE, DIHYDROFOLATE REDUCTASE, DIMETHYL SULFOXIDE, ... | Authors: | Klon, A.E, Heroux, A, Ross, L.J, Pathak, V, Johnson, C.A, Piper, J.R, Borhani, D.W. | Deposit date: | 2001-12-17 | Release date: | 2002-07-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Atomic structures of human dihydrofolate reductase complexed with NADPH and two lipophilic antifolates at 1.09 a and 1.05 a resolution. J.Mol.Biol., 320, 2002
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1L77
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![BU of 1l77 by Molmil](/molmil-images/mine/1l77) | |
5Q0L
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![BU of 5q0l by Molmil](/molmil-images/mine/5q0l) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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5Q0Y
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![BU of 5q0y by Molmil](/molmil-images/mine/5q0y) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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1L80
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![BU of 1l80 by Molmil](/molmil-images/mine/1l80) | |
5Q1F
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![BU of 5q1f by Molmil](/molmil-images/mine/5q1f) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, trans-4-({(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoro-1H-benzimidazol-1-yl]acetyl}amino)cyclohexane-1-carboxylic acid | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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6S0S
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![BU of 6s0s by Molmil](/molmil-images/mine/6s0s) | The crystal structure of kanamycin B dioxygenase (KanJ) from Streptomyces kanamyceticus in complex with nickel, ribostamycin B and 2-oxoglutarate | Descriptor: | 2-OXOGLUTARIC ACID, CHLORIDE ION, Kanamycin B dioxygenase, ... | Authors: | Mrugala, B, Porebski, P.J, Niedzialkowska, E, Minor, W, Borowski, T. | Deposit date: | 2019-06-18 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A study on the structure, mechanism, and biochemistry of kanamycin B dioxygenase (KanJ)-an enzyme with a broad range of substrates. Febs J., 288, 2021
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1KVS
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![BU of 1kvs by Molmil](/molmil-images/mine/1kvs) | UDP-GALACTOSE 4-EPIMERASE COMPLEXED WITH UDP-PHENOL | Descriptor: | DI(HYDROXYETHYL)ETHER, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | Authors: | Thoden, J.B, Gulick, A.M, Holden, H.M. | Deposit date: | 1997-03-07 | Release date: | 1998-03-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Molecular structures of the S124A, S124T, and S124V site-directed mutants of UDP-galactose 4-epimerase from Escherichia coli. Biochemistry, 36, 1997
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1KVR
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![BU of 1kvr by Molmil](/molmil-images/mine/1kvr) | UDP-GALACTOSE 4-EPIMERASE COMPLEXED WITH UDP-PHENOL | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Thoden, J.B, Gulick, A.M, Holden, H.M. | Deposit date: | 1997-03-07 | Release date: | 1998-03-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular structures of the S124A, S124T, and S124V site-directed mutants of UDP-galactose 4-epimerase from Escherichia coli. Biochemistry, 36, 1997
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1KAX
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![BU of 1kax by Molmil](/molmil-images/mine/1kax) | 70KD HEAT SHOCK COGNATE PROTEIN ATPASE DOMAIN, K71M MUTANT | Descriptor: | 70KD HEAT SHOCK COGNATE PROTEIN, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... | Authors: | O'Brien, M.C, Flaherty, K.M, Mckay, D.B. | Deposit date: | 1996-04-15 | Release date: | 1996-11-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Lysine 71 of the chaperone protein Hsc70 Is essential for ATP hydrolysis. J.Biol.Chem., 271, 1996
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1KAZ
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![BU of 1kaz by Molmil](/molmil-images/mine/1kaz) | 70KD HEAT SHOCK COGNATE PROTEIN ATPASE DOMAIN, K71E MUTANT | Descriptor: | 70KD HEAT SHOCK COGNATE PROTEIN, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... | Authors: | O'Brien, M.C, Flaherty, K.M, Mckay, D.B. | Deposit date: | 1996-04-15 | Release date: | 1996-11-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Lysine 71 of the chaperone protein Hsc70 Is essential for ATP hydrolysis. J.Biol.Chem., 271, 1996
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6S0R
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![BU of 6s0r by Molmil](/molmil-images/mine/6s0r) | The crystal structure of kanamycin B dioxygenase (KanJ) from Streptomyces kanamyceticus complex with nickel, sulfate and chloride | Descriptor: | CHLORIDE ION, Kanamycin B dioxygenase, NICKEL (II) ION, ... | Authors: | Mrugala, B, Porebski, P.J, Niedzialkowska, E, Cymborowski, M.T, Minor, W, Borowski, T. | Deposit date: | 2019-06-18 | Release date: | 2020-07-08 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A study on the structure, mechanism, and biochemistry of kanamycin B dioxygenase (KanJ)-an enzyme with a broad range of substrates. Febs J., 288, 2021
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5Q0I
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![BU of 5q0i by Molmil](/molmil-images/mine/5q0i) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | 2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-dimethylpentan-3-yl)ethanamide, Bile acid receptor, COACTIVATOR PEPTIDE PGC-1A PPAR GAMMA COACTIVATOR | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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5Q0Q
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![BU of 5q0q by Molmil](/molmil-images/mine/5q0q) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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5Q13
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![BU of 5q13 by Molmil](/molmil-images/mine/5q13) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-05-31 | Release date: | 2017-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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