1ILZ
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![BU of 1ilz by Molmil](/molmil-images/mine/1ilz) | OUTER MEMBRANE PHOSPHOLIPASE A FROM ESCHERICHIA COLI N156A ACTIVE SITE MUTANT pH 6.1 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, OUTER MEMBRANE PHOSPHOLIPASE A, octyl beta-D-glucopyranoside | Authors: | Snijder, H.J, Van Eerde, J.H, Kingma, R.L, Kalk, K.H, Dekker, N, Egmond, M.R, Dijkstra, B.W. | Deposit date: | 2001-05-09 | Release date: | 2001-10-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural investigations of the active-site mutant Asn156Ala of outer membrane phospholipase A: function of the Asn-His interaction in the catalytic triad. Protein Sci., 10, 2001
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5Q0R
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![BU of 5q0r by Molmil](/molmil-images/mine/5q0r) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | 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 (1.91 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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5Q0Z
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![BU of 5q0z by Molmil](/molmil-images/mine/5q0z) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate | 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 (2.26 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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5Q1I
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![BU of 5q1i by Molmil](/molmil-images/mine/5q1i) | Ligand binding to FARNESOID-X-RECEPTOR | Descriptor: | 3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide, 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 (1.95 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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1ILD
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![BU of 1ild by Molmil](/molmil-images/mine/1ild) | OUTER MEMBRANE PHOSPHOLIPASE A FROM ESCHERICHIA COLI N156A ACTIVE SITE MUTANT pH 4.6 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, OUTER MEMBRANE PHOSPHOLIPASE A, octyl beta-D-glucopyranoside | Authors: | Snijder, H.J, Van Eerde, J.H, Kingma, R.L, Kalk, K.H, Dekker, N, Egmond, M.R, Dijkstra, B.W. | Deposit date: | 2001-05-08 | Release date: | 2001-10-03 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural investigations of the active-site mutant Asn156Ala of outer membrane phospholipase A: function of the Asn-His interaction in the catalytic triad. Protein Sci., 10, 2001
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6S0W
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![BU of 6s0w by Molmil](/molmil-images/mine/6s0w) | The crystal structure of kanamycin B dioxygenase (KanJ) from Streptomyces kanamyceticus in complex with nickel and kanamycin B sulfate | Descriptor: | (1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSIDE, DI(HYDROXYETHYL)ETHER, Kanamycin B dioxygenase, ... | Authors: | Mrugala, B, 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 (2.36 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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1J73
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![BU of 1j73 by Molmil](/molmil-images/mine/1j73) | Crystal structure of an unstable insulin analog with native activity. | Descriptor: | ZINC ION, insulin a, insulin b | Authors: | Wan, Z, Zhao, M, Nakagawa, S, Jia, W, Weiss, M.A. | Deposit date: | 2001-05-15 | Release date: | 2001-05-30 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2 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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2AR3
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![BU of 2ar3 by Molmil](/molmil-images/mine/2ar3) | E90A mutant structure of PlyL | Descriptor: | PHOSPHATE ION, ZINC ION, prophage lambdaba02, ... | Authors: | Low, L.Y, Yang, C, Perego, M, Osterman, A, Liddington, R.C. | Deposit date: | 2005-08-19 | Release date: | 2006-06-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure and lytic activity of a Bacillus anthracis prophage endolysin. J.Biol.Chem., 280, 2005
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1IJH
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![BU of 1ijh by Molmil](/molmil-images/mine/1ijh) | CHOLESTEROL OXIDASE FROM STREPTOMYCES ASN485LEU MUTANT | Descriptor: | CHOLESTEROL OXIDASE, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Vrielink, A, Lario, P.I. | Deposit date: | 2001-04-26 | Release date: | 2001-12-28 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | The presence of a hydrogen bond between asparagine 485 and the pi system of FAD modulates the redox potential in the reaction catalyzed by cholesterol oxidase. Biochemistry, 40, 2001
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1IE5
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![BU of 1ie5 by Molmil](/molmil-images/mine/1ie5) | NMR STRUCTURE OF THE THIRD IMMUNOGLOBULIN DOMAIN FROM THE NEURAL CELL ADHESION MOLECULE. | Descriptor: | NEURAL CELL ADHESION MOLECULE | Authors: | Atkins, A.R, Chung, J, Deechongkit, S, Little, E.B, Edelman, G.M, Wright, P.E, Cunningham, B.A, Dyson, H.J. | Deposit date: | 2001-04-06 | Release date: | 2001-08-08 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Solution structure of the third immunoglobulin domain of the neural cell adhesion molecule N-CAM: can solution studies define the mechanism of homophilic binding? J.Mol.Biol., 311, 2001
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1IRB
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![BU of 1irb by Molmil](/molmil-images/mine/1irb) | CARBOXYLIC ESTER HYDROLASE | Descriptor: | CALCIUM ION, PHOSPHOLIPASE A2 | Authors: | Sundaralingam, M. | Deposit date: | 1997-08-13 | Release date: | 1997-12-24 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Phospholipase A2 engineering. Deletion of the C-terminus segment changes substrate specificity and uncouples calcium and substrate binding at the zwitterionic interface. Biochemistry, 35, 1996
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6S0T
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![BU of 6s0t by Molmil](/molmil-images/mine/6s0t) | The crystal structure of kanamycin B dioxygenase (KanJ) from Streptomyces kanamyceticus in complex with nickel, sulfate, soaked with iodide | Descriptor: | IODIDE 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: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 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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5FVE
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1KAV
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![BU of 1kav by Molmil](/molmil-images/mine/1kav) | Human Tyrosine Phosphatase 1B Complexed with an Inhibitor | Descriptor: | PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1, [(4-{4-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-BUTYL}-PHENYL)-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: | 2001-11-03 | Release date: | 2002-06-19 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.35 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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1KAY
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![BU of 1kay by Molmil](/molmil-images/mine/1kay) | 70KD HEAT SHOCK COGNATE PROTEIN ATPASE DOMAIN, K71A 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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1I7S
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![BU of 1i7s by Molmil](/molmil-images/mine/1i7s) | ANTHRANILATE SYNTHASE FROM SERRATIA MARCESCENS IN COMPLEX WITH ITS END PRODUCT INHIBITOR L-TRYPTOPHAN | Descriptor: | ANTHRANILATE SYNTHASE, TRPG, TRYPTOPHAN | Authors: | Spraggon, G, Kim, C, Nguyen-Huu, X, Yee, M.-C, Yanofsky, C, Mills, S.E. | Deposit date: | 2001-03-10 | Release date: | 2001-05-16 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The structures of anthranilate synthase of Serratia marcescens crystallized in the presence of (i) its substrates, chorismate and glutamine, and a product, glutamate, and (ii) its end-product inhibitor, L-tryptophan. Proc.Natl.Acad.Sci.USA, 98, 2001
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1KHL
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![BU of 1khl by Molmil](/molmil-images/mine/1khl) | E. COLI ALKALINE PHOSPHATASE MUTANT (D153HD330N) COMPLEX WITH PHOSPHATE | Descriptor: | Alkaline Phosphatase, PHOSPHATE ION, ZINC ION | Authors: | Le Du, M.H, Lamoure, C, Muller, B.H, Bulgakov, O.V, Lajeunesse, E, Menez, A, Boulain, J.C. | Deposit date: | 2001-11-30 | Release date: | 2002-03-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Artificial evolution of an enzyme active site: structural studies of three highly active mutants of Escherichia coli alkaline phosphatase. J.Mol.Biol., 316, 2002
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4GIF
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![BU of 4gif by Molmil](/molmil-images/mine/4gif) | C-terminal coiled-coil domain of transient receptor potential channel TRPP3 (PKD2L1, Polycystin-L) | Descriptor: | Polycystic kidney disease 2-like 1 protein | Authors: | Yu, Y, Ulbrich, M.H, Li, M.-H, Dobbins, S, Zhang, W.K, Tong, L, Isacoff, E.Y, Yang, J. | Deposit date: | 2012-08-08 | Release date: | 2012-12-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Molecular mechanism of the assembly of an acid-sensing receptor ion channel complex. Nat Commun, 3, 2012
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1KHN
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![BU of 1khn by Molmil](/molmil-images/mine/1khn) | E. COLI ALKALINE PHOSPHATASE MUTANT (D153HD330N) ZINC FORM | Descriptor: | Alkaline phosphatase, ZINC ION | Authors: | Le Du, M.H, Lamoure, C, Muller, B.H, Bulgakov, O.V, Lajeunesse, E, Menez, A, Boulain, J.C. | Deposit date: | 2001-11-30 | Release date: | 2002-03-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Artificial evolution of an enzyme active site: structural studies of three highly active mutants of Escherichia coli alkaline phosphatase. J.Mol.Biol., 316, 2002
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1I7Q
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![BU of 1i7q by Molmil](/molmil-images/mine/1i7q) | ANTHRANILATE SYNTHASE FROM S. MARCESCENS | Descriptor: | ANTHRANILATE SYNTHASE, BENZOIC ACID, GLUTAMIC ACID, ... | Authors: | Spraggon, G, Kim, C, Nguyen-Huu, X, Yee, M.-C, Yanofsky, C, Mills, S.E. | Deposit date: | 2001-03-10 | Release date: | 2001-05-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | The structures of anthranilate synthase of Serratia marcescens crystallized in the presence of (i) its substrates, chorismate and glutamine, and a product, glutamate, and (ii) its end-product inhibitor, L-tryptophan. Proc.Natl.Acad.Sci.USA, 98, 2001
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1I7P
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1KLK
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![BU of 1klk by Molmil](/molmil-images/mine/1klk) | CRYSTAL STRUCTURE OF PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE TERNARY COMPLEX WITH PT653 AND NADPH | Descriptor: | Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE | Authors: | Cody, V, Galitsky, N, Luft, J.R, Pangborn, W, Rosowsky, A, Queener, S.F. | Deposit date: | 2001-12-12 | Release date: | 2002-12-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-based enzyme inhibitor design: modeling studies and crystal structure analysis of Pneumocystis carinii dihydrofolate reductase ternary complex with PT653 and NADPH. Acta Crystallogr.,Sect.D, 58, 2002
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1KMK
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1KMS
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![BU of 1kms by Molmil](/molmil-images/mine/1kms) | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE (SRI-9439), A LIPOPHILIC ANTIFOLATE | Descriptor: | 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE, DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 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 (1.09 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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1KD1
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![BU of 1kd1 by Molmil](/molmil-images/mine/1kd1) | Co-crystal Structure of Spiramycin bound to the 50S Ribosomal Subunit of Haloarcula marismortui | Descriptor: | 23S RRNA, 5S RRNA, CADMIUM ION, ... | Authors: | Hansen, J.L, Ippolito, J.A, Ban, N, Nissen, P, Moore, P.B, Steitz, T.A. | Deposit date: | 2001-11-12 | Release date: | 2002-07-19 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The structures of four macrolide antibiotics bound to the large ribosomal subunit. Mol.Cell, 10, 2002
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