4MC6
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![BU of 4mc6 by Molmil](/molmil-images/mine/4mc6) | HIV protease in complex with SA499 | Descriptor: | 1,2-ETHANEDIOL, 1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea, CHLORIDE ION, ... | Authors: | Ganguly, A.K, Alluri, S.S, Wang, C, Antropow, A, White, A, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C. | Deposit date: | 2013-08-21 | Release date: | 2014-04-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis Tetrahedron, 2014
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2VTJ
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![BU of 2vtj by Molmil](/molmil-images/mine/2vtj) | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design | Descriptor: | 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide, CELL DIVISION PROTEIN KINASE 2, GLYCEROL | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | Deposit date: | 2008-05-15 | Release date: | 2008-08-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. J.Med.Chem., 51, 2008
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5LLZ
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4CIK
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![BU of 4cik by Molmil](/molmil-images/mine/4cik) | plasminogen kringle 1 in complex with inhibitor | Descriptor: | 5-[(2R,4S)-2-(phenylmethyl)piperidin-4-yl]-1,2-oxazol-3-one, PLASMINOGEN | Authors: | Xue, Y, Johansson, C, Cheng, L, Pettersen, D, Gustafsson, D. | Deposit date: | 2013-12-10 | Release date: | 2014-06-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Discovery of the Fibrinolysis Inhibitor Azd6564, Acting Via Interference of a Protein-Protein Interaction. Acs Med.Chem.Lett., 5, 2014
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2VTT
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![BU of 2vtt by Molmil](/molmil-images/mine/2vtt) | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | Descriptor: | 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide, CELL DIVISION PROTEIN KINASE 2 | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | Deposit date: | 2008-05-15 | Release date: | 2008-08-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. J.Med.Chem., 51, 2008
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4CK8
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![BU of 4ck8 by Molmil](/molmil-images/mine/4ck8) | STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-(4-(3,4- dichlorophenyl)piperazin-1-yl)phenylcarbamate (LFD) | Descriptor: | (1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Friggeri, L, Wawrzak, Z, Tortorella, S, Lepesheva, G.I. | Deposit date: | 2013-12-30 | Release date: | 2014-07-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition. J.Med.Chem., 57, 2014
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2W1F
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![BU of 2w1f by Molmil](/molmil-images/mine/2w1f) | Structure determination of Aurora Kinase in complex with inhibitor | Descriptor: | N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE 6 | Authors: | Howard, S, Berdini, V, Boulstridge, J.A, Carr, M.G, Cross, D.M, Curry, J, Devine, L.A, Early, T.R, Fazal, L, Gill, A.L, Heathcote, M, Maman, S, Matthews, J.E, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Rees, D.C, Reule, M, Tisi, D, Williams, G, Vinkovic, M, Wyatt, P.G. | Deposit date: | 2008-10-17 | Release date: | 2009-01-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity. J.Med.Chem., 52, 2009
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5LNM
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![BU of 5lnm by Molmil](/molmil-images/mine/5lnm) | Crystal structure of D1050E mutant of the receiver domain of the histidine kinase CKI1 from Arabidopsis thaliana | Descriptor: | Histidine kinase CKI1 | Authors: | Otrusinova, O, Demo, G, Kaderavek, P, Jansen, S, Jasenakova, Z, Pekarova, B, Janda, L, Wimmerova, M, Hejatko, J, Zidek, L. | Deposit date: | 2016-08-05 | Release date: | 2017-09-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Conformational dynamics are a key factor in signaling mediated by the receiver domain of a sensor histidine kinase from Arabidopsis thaliana. J. Biol. Chem., 292, 2017
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4CKA
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![BU of 4cka by Molmil](/molmil-images/mine/4cka) | STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4- isopropylphenylcarbamate (LFS) | Descriptor: | (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-isopropylphenylcarbamate, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Friggeri, L, Wawrzak, Z, Tortorella, S, Lepesheva, G.I. | Deposit date: | 2013-12-31 | Release date: | 2014-07-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition. J.Med.Chem., 57, 2014
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5LNN
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![BU of 5lnn by Molmil](/molmil-images/mine/5lnn) | Crystal structure of D1050A mutant of the receiver domain of the histidine kinase CKI1 from Arabidopsis thaliana | Descriptor: | Histidine kinase CKI1 | Authors: | Otrusinova, O, Demo, G, Kaderavek, P, Jansen, S, Jasenakova, Z, Pekarova, B, Janda, L, Wimmerova, M, Hejatko, J, Zidek, L. | Deposit date: | 2016-08-05 | Release date: | 2017-09-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Conformational dynamics are a key factor in signaling mediated by the receiver domain of a sensor histidine kinase from Arabidopsis thaliana. J. Biol. Chem., 292, 2017
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5LPB
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![BU of 5lpb by Molmil](/molmil-images/mine/5lpb) | |
8I0M
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![BU of 8i0m by Molmil](/molmil-images/mine/8i0m) | Structure of CDK6 in complex with inhibitor | Descriptor: | 2-[(4-azanylcyclohexyl)amino]-7-cyclopentyl-~{N},~{N}-dimethyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide, Cyclin-dependent kinase 6 | Authors: | Jiang, C, Ye, Y, Huang, Y. | Deposit date: | 2023-01-11 | Release date: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.7772 Å) | Cite: | Structure of CDK6 in complex with inhibitor To Be Published
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8HVP
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![BU of 8hvp by Molmil](/molmil-images/mine/8hvp) | STRUCTURE AT 2.5-ANGSTROMS RESOLUTION OF CHEMICALLY SYNTHESIZED HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE COMPLEXED WITH A HYDROXYETHYLENE*-BASED INHIBITOR | Descriptor: | HIV-1 PROTEASE, INHIBITOR VAL-SER-GLN-ASN-LEU-PSI(CH(OH)-CH2)-VAL-ILE-VAL (U-85548E) | Authors: | Jaskolski, M, Miller, M, Tomasselli, A.G, Sawyer, T.K, Staples, D.G, Heinrikson, R.L, Schneider, J, Kent, S.B.H, Wlodawer, A. | Deposit date: | 1990-10-26 | Release date: | 1993-10-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure at 2.5-A resolution of chemically synthesized human immunodeficiency virus type 1 protease complexed with a hydroxyethylene-based inhibitor. Biochemistry, 30, 1991
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4LPK
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![BU of 4lpk by Molmil](/molmil-images/mine/4lpk) | Crystal Structure of K-Ras WT, GDP-bound | Descriptor: | CALCIUM ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | Deposit date: | 2013-07-16 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions. Nature, 503, 2013
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2W4K
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![BU of 2w4k by Molmil](/molmil-images/mine/2w4k) | X-ray structure of a DAP-Kinase 2-302 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DEATH-ASSOCIATED PROTEIN KINASE 1, MAGNESIUM ION | Authors: | De Diego, I, Kuper, J, Lehmann, F, Wilmanns, M. | Deposit date: | 2008-11-27 | Release date: | 2009-12-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Pef/Y Substrate Recognition and Signature Motif Plays a Critical Role in Dapk-Related Kinase Activity. Chem.Biol., 21, 2014
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2VR6
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![BU of 2vr6 by Molmil](/molmil-images/mine/2vr6) | Crystal Structure of G85R ALS mutant of Human Cu,Zn Superoxide Dismutase (CuZnSOD) at 1.3 A resolution | Descriptor: | COPPER (II) ION, SULFATE ION, SUPEROXIDE DISMUTASE [CU-ZN], ... | Authors: | Antonyuk, S, Cao, X, Seetharaman, S.V, Whitson, L.J, Taylor, A.B, Holloway, S.P, Strange, R.W, Doucette, P.A, Tiwari, A, Hayward, L.J, Padua, S, Cohlberg, J.A, Selverstone Valentine, J, Hasnain, S.S, Hart, P.J. | Deposit date: | 2008-03-28 | Release date: | 2008-04-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structures of the G85R Variant of Sod1 in Familial Amyotrophic Lateral Sclerosis. J.Biol.Chem., 283, 2008
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4CK4
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![BU of 4ck4 by Molmil](/molmil-images/mine/4ck4) | Ovine beta-Lactoglobulin at Atomic Resolution | Descriptor: | ACETATE ION, AMMONIUM ION, BETA_LACTOGLOBULIN-1/B, ... | Authors: | Kontopidis, G, Nordle, A, Sawyer, L. | Deposit date: | 2013-12-27 | Release date: | 2014-10-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Ovine Beta-Lactoglobulin at Atomic Resolution Acta Crystallogr.,Sect.F, 70, 2014
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2W1L
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![BU of 2w1l by Molmil](/molmil-images/mine/2w1l) | THE INTERDEPENDENCE OF WAVELENGTH, REDUNDANCY AND DOSE IN SULFUR SAD EXPERIMENTS: 0.979 a wavelength 991 images data | Descriptor: | CHLORIDE ION, LYSOZYME C, SODIUM ION | Authors: | Cianci, M, Helliwell, J.R, Suzuki, A. | Deposit date: | 2008-10-17 | Release date: | 2008-10-28 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | The Interdependence of Wavelength, Redundancy and Dose in Sulfur Sad Experiments. Acta Crystallogr.,Sect.D, 64, 2008
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5LTL
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5LUM
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![BU of 5lum by Molmil](/molmil-images/mine/5lum) | Alpha-crystallin domain of human HSPB6 patched with its N-terminal peptide | Descriptor: | Heat shock protein beta-6, SULFATE ION | Authors: | Sluchanko, N.N, Beelen, S, Kulikova, A.A, Weeks, S.D, Antson, A.A, Gusev, N.B, Strelkov, S.V. | Deposit date: | 2016-09-09 | Release date: | 2017-02-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural Basis for the Interaction of a Human Small Heat Shock Protein with the 14-3-3 Universal Signaling Regulator. Structure, 25, 2017
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4LT1
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![BU of 4lt1 by Molmil](/molmil-images/mine/4lt1) | HEWL co-crystallised with Carboplatin in non-NaCl conditions: crystal 1 processed using the XDS software package | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, Lysozyme C, ... | Authors: | Tanley, S.W.M, Diederichs, K, Kroon-Batenburg, L.M.J, Schreurs, A.M.M, Helliwell, J.R. | Deposit date: | 2013-07-23 | Release date: | 2014-07-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Carboplatin binding to a model protein in non-NaCl conditions to eliminate partial conversion to cisplatin, and the use of different criteria to choose the resolution limit To be Published
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2VO7
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![BU of 2vo7 by Molmil](/molmil-images/mine/2vo7) | Structure of PKA complexed with 4-(4-Chlorobenzyl)-1-(7H-pyrrolo(2,3- d)pyrimidin-4-yl)piperidin-4-ylamine | Descriptor: | 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | Authors: | Caldwell, J.J, Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Aherne, G.W, Hunter, L.K, Taylor, K, Ruddle, R, Raynaud, F.I, Verdonk, M, Workman, P, Garrett, M.D, Collins, I. | Deposit date: | 2008-02-08 | Release date: | 2008-04-08 | Last modified: | 2015-04-29 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration. J.Med.Chem., 51, 2008
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2WEB
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![BU of 2web by Molmil](/molmil-images/mine/2web) | ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL(2S)-[1-(((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL)ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYLPROPANOATE, SODIUM SALT | Descriptor: | METHYL (2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL)ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE, PENICILLOPEPSIN, SULFATE ION, ... | Authors: | Ding, J, Fraser, M.E, James, M.N.G. | Deposit date: | 1998-02-03 | Release date: | 1998-05-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Macrocyclic Inhibitors of Penicillopepsin. II. X-Ray Crystallographic Analyses of Penicillopepsin Complexed with a P3-P1 Macrocyclic Peptidyl Inhibitor and with its Two Acyclic Analogues J.Am.Chem.Soc., 120, 1998
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4LUC
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![BU of 4luc by Molmil](/molmil-images/mine/4luc) | Crystal Structure of small molecule disulfide 6 bound to K-Ras G12C | Descriptor: | CALCIUM ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | Deposit date: | 2013-07-25 | Release date: | 2013-11-27 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions. Nature, 503, 2013
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4CFY
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![BU of 4cfy by Molmil](/molmil-images/mine/4cfy) | SAVINASE CRYSTAL STRUCTURES FOR COMBINED SINGLE CRYSTAL DIFFRACTION AND POWDER DIFFRACTION ANALYSIS | Descriptor: | CALCIUM ION, SODIUM ION, SUBTILISIN SAVINASE | Authors: | Frankaer, C.G, Moroz, O.V, Turkenburg, J.P, Aspmo, S.I, Thymark, M, Friis, E.P, Stahla, K, Nielsen, J.E, Wilson, K.S, Harris, P. | Deposit date: | 2013-11-19 | Release date: | 2014-04-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Analysis of an Industrial Production Suspension of Bacillus Lentus Subtilisin Crystals by Powder Diffraction: A Powerful Quality-Control Tool. Acta Crystallogr.,Sect.D, 70, 2014
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