2LGB
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![BU of 2lgb by Molmil](/molmil-images/mine/2lgb) | Modified A22Gly-B31Arg Human Insulin | Descriptor: | Insulin A chain, Insulin B chain | Authors: | Bocian, W, Kozerski, L. | Deposit date: | 2011-07-25 | Release date: | 2012-04-11 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Recombinant A22(G)-B31 (R)-human insulin. A22 addition introduces conformational mobility in B chain C-terminus. J.Biomol.Nmr, 52, 2012
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2G01
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![BU of 2g01 by Molmil](/molmil-images/mine/2g01) | Pyrazoloquinolones as Novel, Selective JNK1 inhibitors | Descriptor: | 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE, C-jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 8, ... | Authors: | Abad-Zapatero, C. | Deposit date: | 2006-02-10 | Release date: | 2006-04-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Synthesis and SAR of 1,9-dihydro-9-hydroxypyrazolo[3,4-b]quinolin-4-ones as novel, selective c-Jun N-terminal kinase inhibitors. Bioorg.Med.Chem.Lett., 16, 2006
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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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3ZTA
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![BU of 3zta by Molmil](/molmil-images/mine/3zta) | The bacterial stressosome: a modular system that has been adapted to control secondary messenger signaling | Descriptor: | ANTI-SIGMA-FACTOR ANTAGONIST (STAS) DOMAIN PROTEIN | Authors: | Quin, M.B, Berrisford, J.M, Newman, J.A, Basle, A, Lewis, R.J, Marles-Wright, J. | Deposit date: | 2011-07-06 | Release date: | 2012-02-22 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The Bacterial Stressosome: A Modular System that Has Been Adapted to Control Secondary Messenger Signaling. Structure, 20, 2012
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3SEB
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![BU of 3seb by Molmil](/molmil-images/mine/3seb) | STAPHYLOCOCCAL ENTEROTOXIN B | Descriptor: | STAPHYLOCOCCAL ENTEROTOXIN B | Authors: | Papageorgiou, A.C, Acharya, K.R. | Deposit date: | 1997-11-26 | Release date: | 1998-05-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Crystal structure of microbial superantigen staphylococcal enterotoxin B at 1.5 A resolution: implications for superantigen recognition by MHC class II molecules and T-cell receptors. J.Mol.Biol., 277, 1998
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1C5Q
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![BU of 1c5q by Molmil](/molmil-images/mine/1c5q) | STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR | Descriptor: | 4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE, CALCIUM ION, CHLORIDE ION, ... | Authors: | Katz, B.A, Mackman, R, Luong, C, Radika, K, Martelli, A, Sprengeler, P.A, Wang, J, Chan, H, Wong, L. | Deposit date: | 1999-12-22 | Release date: | 2000-12-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator. Chem.Biol., 7, 2000
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1NTK
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![BU of 1ntk by Molmil](/molmil-images/mine/1ntk) | Crystal Structure of Mitochondrial Cytochrome bc1 in Complex with Antimycin A1 | Descriptor: | Cytochrome b, FE2/S2 (INORGANIC) CLUSTER, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Gao, X, Wen, X, Esser, L, Quinn, B, Yu, L, Yu, C.-A, Xia, D. | Deposit date: | 2003-01-30 | Release date: | 2003-10-07 | Last modified: | 2016-03-16 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis for the quinone reduction in the bc(1) complex: a comparative analysis of crystal structures of mitochondrial cytochrome bc(1) with bound substrate and inhibitors at the Q(i) site Biochemistry, 42, 2003
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1C5T
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![BU of 1c5t by Molmil](/molmil-images/mine/1c5t) | STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR | Descriptor: | CALCIUM ION, PROTEIN (TRYPSIN), THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDINE | Authors: | Katz, B.A, Mackman, R, Luong, C, Radika, K, Martelli, A, Sprengeler, P.A, Wang, J, Chan, H, Wong, L. | Deposit date: | 1999-12-22 | Release date: | 2000-12-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator. Chem.Biol., 7, 2000
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1C5S
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![BU of 1c5s by Molmil](/molmil-images/mine/1c5s) | STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR | Descriptor: | BENZO[B]THIOPHENE-2-CARBOXAMIDINE, CALCIUM ION, PROTEIN (TRYPSIN), ... | Authors: | Katz, B.A, Mackman, R, Luong, C, Radika, K, Martelli, A, Sprengeler, P.A, Wang, J, Chan, H, Wong, L. | Deposit date: | 1999-12-22 | Release date: | 2000-12-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator. Chem.Biol., 7, 2000
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1C5U
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![BU of 1c5u by Molmil](/molmil-images/mine/1c5u) | STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR | Descriptor: | CALCIUM ION, MAGNESIUM ION, PROTEIN (TRYPSIN), ... | Authors: | Katz, B.A, Mackman, R, Luong, C, Radika, K, Martelli, A, Sprengeler, P.A, Wang, J, Chan, H, Wong, L. | Deposit date: | 1999-12-22 | Release date: | 2000-12-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator. Chem.Biol., 7, 2000
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5QU0
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![BU of 5qu0 by Molmil](/molmil-images/mine/5qu0) | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 6-[4-(3-CHLORO-4-FLUOROPHENYL)-1-(2-HYDROXYETHYL)-1H-IMIDAZOL-5-YL]IMIDAZO[1,2-B]PYRIDAZINE-3-CARBONITRILE | Descriptor: | 6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile, GLYCEROL, TGF-beta receptor type-1 | Authors: | Sheriff, S. | Deposit date: | 2019-11-19 | Release date: | 2020-02-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Discovery of BMS-986260, a Potent, Selective, and Orally Bioavailable TGF beta R1 Inhibitor as an Immuno-oncology Agent. Acs Med.Chem.Lett., 11, 2020
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1C5R
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![BU of 1c5r by Molmil](/molmil-images/mine/1c5r) | STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR | Descriptor: | 4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE, CALCIUM ION, CITRATE ANION, ... | Authors: | Katz, B.A, Mackman, R, Luong, C, Radika, K, Martelli, A, Sprengeler, P.A, Wang, J, Chan, H, Wong, L. | Deposit date: | 1999-12-22 | Release date: | 2000-12-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator. Chem.Biol., 7, 2000
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2BED
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![BU of 2bed by Molmil](/molmil-images/mine/2bed) | Structure of FPT bound to inhibitor SCH207736 | Descriptor: | (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE, FARNESYL DIPHOSPHATE, Protein farnesyltransferase beta subunit, ... | Authors: | Strickland, C. | Deposit date: | 2005-10-24 | Release date: | 2006-08-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Enhanced FTase activity achieved via piperazine interaction with catalytic zinc. Bioorg.Med.Chem.Lett., 16, 2006
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3S7A
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![BU of 3s7a by Molmil](/molmil-images/mine/3s7a) | Human dihydrofolate reductase binary complex with PT684 | Descriptor: | 4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid, Dihydrofolate reductase, SULFATE ION | Authors: | Cody, V, Pace, J, Nowak, J. | Deposit date: | 2011-05-26 | Release date: | 2011-10-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural analysis of human dihydrofolate reductase as a binary complex with the potent and selective inhibitor 2,4-diamino-6-{2'-O-(3-carboxypropyl)oxydibenz[b,f]-azepin-5-yl}methylpteridine reveals an unusual binding mode. Acta Crystallogr.,Sect.D, 67, 2011
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3SXE
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![BU of 3sxe by Molmil](/molmil-images/mine/3sxe) | Crystal structure of AAAA+UDP+Gal with Glycerol as the cryoprotectant | Descriptor: | Histo-blood group ABO system transferase, MANGANESE (II) ION, URIDINE-5'-DIPHOSPHATE, ... | Authors: | Johal, A.R, Evans, S.V. | Deposit date: | 2011-07-14 | Release date: | 2012-02-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Sequence-dependent effects of cryoprotectants on the active sites of the human ABO(H) blood group A and B glycosyltransferases. Acta Crystallogr.,Sect.D, 68, 2012
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4FLU
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![BU of 4flu by Molmil](/molmil-images/mine/4flu) | |
1Q61
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![BU of 1q61 by Molmil](/molmil-images/mine/1q61) | PKA triple mutant model of PKB | Descriptor: | N-OCTANOYL-N-METHYLGLUCAMINE, cAMP-dependent protein kinase inhibitor, alpha form, ... | Authors: | Gassel, M, Breitenlechner, C.B, Rueger, P, Jucknischke, U, Schneider, T, Huber, R, Bossemeyer, D, Engh, R.A. | Deposit date: | 2003-08-12 | Release date: | 2003-09-30 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mutants of protein kinase A that mimic the ATP-binding site of protein kinase B (AKT) J.Mol.Biol., 329, 2003
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4P5Z
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![BU of 4p5z by Molmil](/molmil-images/mine/4p5z) | Human EphA3 Kinase domain in complex with quinoxaline derivatives | Descriptor: | 2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Ephrin type-A receptor 3 | Authors: | Dong, J, Caflisch, A. | Deposit date: | 2014-03-20 | Release date: | 2014-08-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation. J.Med.Chem., 57, 2014
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4P5Q
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![BU of 4p5q by Molmil](/molmil-images/mine/4p5q) | Human EphA3 Kinase domain in complex with quinoxaline derivatives | Descriptor: | 2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Ephrin type-A receptor 3 | Authors: | Dong, J, Caflisch, A. | Deposit date: | 2014-03-19 | Release date: | 2014-08-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation. J.Med.Chem., 57, 2014
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4P4C
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![BU of 4p4c by Molmil](/molmil-images/mine/4p4c) | Human EphA3 Kinase domain in complex with quinoxaline derivatives | Descriptor: | 2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, EPH receptor A3 | Authors: | Dong, J, Caflisch, A. | Deposit date: | 2014-03-12 | Release date: | 2014-08-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.599 Å) | Cite: | Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation. J.Med.Chem., 57, 2014
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1D82
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![BU of 1d82 by Molmil](/molmil-images/mine/1d82) | |
1P6S
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![BU of 1p6s by Molmil](/molmil-images/mine/1p6s) | Solution Structure of the Pleckstrin Homology Domain of Human Protein Kinase B beta (Pkb/Akt) | Descriptor: | RAC-beta serine/threonine protein kinase | Authors: | Auguin, D, Barthe, P, Auge-Senegas, M.T, Stern, M.H, Noguchi, M, Roumestand, C. | Deposit date: | 2003-04-30 | Release date: | 2004-05-18 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Solution structure and backbone dynamics of the pleckstrin homology domain of the human
protein kinase B (PKB/Akt). Interaction with inositol phosphates. J.BIOMOL.NMR, 28, 2004
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2BP2
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![BU of 2bp2 by Molmil](/molmil-images/mine/2bp2) | THE STRUCTURE OF BOVINE PANCREATIC PROPHOSPHOLIPASE A2 AT 3.0 ANGSTROMS RESOLUTION | Descriptor: | PHOSPHOLIPASE A2 | Authors: | Dijkstra, B.W, Vannes, G.J.H, Kalk, K.H, Brandenburg, N.P, Hol, W.G.J, Drenth, J. | Deposit date: | 1981-06-05 | Release date: | 1981-07-16 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The Structure of Bovine Pancreatic Prophospholipase A2 at 3.0 Angstroms Resolution Acta Crystallogr.,Sect.B, 38, 1982
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1Q24
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![BU of 1q24 by Molmil](/molmil-images/mine/1q24) | PKA double mutant model of PKB in complex with MgATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, cAMP-dependent Protein Kinase Inhibitor, ... | Authors: | Gassel, M, Breitenlechner, C.B, Rueger, P, Jucknischke, U, Schneider, T, Huber, R, Bossemeyer, D, Engh, R.A. | Deposit date: | 2003-07-23 | Release date: | 2003-08-19 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Mutants of protein kinase A that mimic the ATP-binding site of protein kinase B (AKT) J.Mol.Biol., 329, 2003
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1PY5
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![BU of 1py5 by Molmil](/molmil-images/mine/1py5) | Crystal Structure of TGF-beta receptor I kinase with inhibitor | Descriptor: | 4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE, SULFATE ION, TGF-beta receptor type I | Authors: | Zhang, F, Sawyer, J.S. | Deposit date: | 2003-07-08 | Release date: | 2004-07-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Synthesis and activity of new aryl- and heteroaryl-substituted 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole inhibitors of the transforming growth factor-beta type I receptor kinase domain. Bioorg.Med.Chem.Lett., 14, 2004
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