2AYP
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![BU of 2ayp by Molmil](/molmil-images/mine/2ayp) | Crystal Structure of CHK1 with an Indol Inhibitor | Descriptor: | (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE, Serine/threonine-protein kinase Chk1 | Authors: | Lin, N.-H, Xia, P, Kovar, P, Chen, Z, Zhang, H, Rosenberg, S.H, Sham, H.L. | Deposit date: | 2005-09-07 | Release date: | 2006-09-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Synthesis and biological evaluation of 3-ethylidene-1,3-dihydro-indol-2-ones as novel checkpoint 1 inhibitors Bioorg.Med.Chem.Lett., 16, 2006
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1IP6
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![BU of 1ip6 by Molmil](/molmil-images/mine/1ip6) | G127A HUMAN LYSOZYME | Descriptor: | LYSOZYME C, SODIUM ION | Authors: | Takano, K, Yamagata, Y, Yutani, K. | Deposit date: | 2001-04-20 | Release date: | 2001-11-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Role of amino acid residues in left-handed helical conformation for the conformational stability of a protein. Proteins, 45, 2001
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1J3Y
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![BU of 1j3y by Molmil](/molmil-images/mine/1j3y) | Direct observation of photolysis-induced tertiary structural changes in human hemoglobin; Crystal structure of alpha(Fe)-beta(Ni) hemoglobin (laser photolysed) | Descriptor: | BUT-2-ENEDIAL, CARBON MONOXIDE, Hemoglobin alpha Chain, ... | Authors: | Adachi, S, Park, S.-Y, Tame, J.R.H, Shiro, Y, Shibayama, N, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2003-02-21 | Release date: | 2003-07-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Direct observation of photolysis-induced tertiary structural changes in hemoglobin Proc.Natl.Acad.Sci.USA, 100, 2003
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2AZZ
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![BU of 2azz by Molmil](/molmil-images/mine/2azz) | Crystal Structure of Porcine Pancreatic Phospholipase A2 in Complex with Taurocholate | Descriptor: | CALCIUM ION, CHLORIDE ION, Phospholipase A2, ... | Authors: | Pan, Y.H, Bahnson, B.J, Jain, M.K. | Deposit date: | 2005-09-12 | Release date: | 2006-11-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for bile salt inhibition of pancreatic phospholipase A2. J.Mol.Biol., 369, 2007
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2AQS
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![BU of 2aqs by Molmil](/molmil-images/mine/2aqs) | CU/ZN superoxide dismutase from neisseria meningitidis K91E, K94E double mutant | Descriptor: | COPPER (I) ION, COPPER (II) ION, Superoxide dismutase [Cu-Zn], ... | Authors: | DiDonato, M, Kassmann, C.J, Bruns, C.K, Cabelli, D.E, Cao, Z, Tabatabai, L.B, Kroll, J.S, Getzoff, E.D. | Deposit date: | 2005-08-18 | Release date: | 2006-10-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | CU/ZN superoxide dismutase from neisseria meningitidis K91E, K94E double mutant To be Published
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3F2A
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![BU of 3f2a by Molmil](/molmil-images/mine/3f2a) | Crystal structure of human Pim-1 in complex with DAPPA | Descriptor: | (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid, MAGNESIUM ION, Proto-oncogene serine/threonine-protein kinase Pim-1 | Authors: | Qian, K. | Deposit date: | 2008-10-29 | Release date: | 2009-03-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Hit to lead account of the discovery of a new class of inhibitors of Pim kinases and crystallographic studies revealing an unusual kinase binding mode. J.Med.Chem., 52, 2009
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2B03
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![BU of 2b03 by Molmil](/molmil-images/mine/2b03) | Crystal Structure of Porcine Pancreatic Phospholipase A2 in Complex with Taurochenodeoxycholate | Descriptor: | CALCIUM ION, Phospholipase A2, major isoenzyme, ... | Authors: | Pan, Y.H, Bahnson, B.J, Jain, M.K. | Deposit date: | 2005-09-12 | Release date: | 2006-11-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for bile salt inhibition of pancreatic phospholipase A2. J.Mol.Biol., 369, 2007
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1V2K
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![BU of 1v2k by Molmil](/molmil-images/mine/1v2k) | Factor XA specific Inhibitor in complex with bovine trypsin variant X(triple.Glu)bT.D2 | Descriptor: | CALCIUM ION, SULFATE ION, Trypsin, ... | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | Deposit date: | 2003-10-17 | Release date: | 2004-06-01 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
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1V2Q
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![BU of 1v2q by Molmil](/molmil-images/mine/1v2q) | Trypsin inhibitor in complex with bovine trypsin variant X(SSWI)bT.B4 | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | Deposit date: | 2003-10-17 | Release date: | 2004-06-01 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
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2B17
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![BU of 2b17 by Molmil](/molmil-images/mine/2b17) | Specific binding of non-steroidal anti-inflammatory drugs (NSAIDs) to phospholipase A2: Crystal structure of the complex formed between phospholipase A2 and diclofenac at 2.7 A resolution: | Descriptor: | 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID, Phospholipase A2 VRV-PL-VIIIa, SULFATE ION | Authors: | Singh, N, Jabeen, T, Sharma, S, Singh, T.P. | Deposit date: | 2005-09-15 | Release date: | 2005-10-04 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Specific binding of non-steroidal anti-inflammatory drugs (NSAIDs) to phospholipase A2: structure of the complex formed between phospholipase A2 and diclofenac at 2.7 A resolution. Acta Crystallogr.,Sect.D, 62, 2006
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3FKL
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![BU of 3fkl by Molmil](/molmil-images/mine/3fkl) | P38 kinase crystal structure in complex with RO9552 | Descriptor: | Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-[8-methyl-7-oxo-2-(tetrahydro-2H-pyran-4-ylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]benzamide | Authors: | Kuglstatter, A, Ghate, M. | Deposit date: | 2008-12-17 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity To be Published
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1IRW
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![BU of 1irw by Molmil](/molmil-images/mine/1irw) | |
3FKO
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![BU of 3fko by Molmil](/molmil-images/mine/3fko) | P38 kinase crystal structure in complex with RO3668 | Descriptor: | 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-2H-indazole, Mitogen-activated protein kinase 14 | Authors: | Kuglstatter, A, Knapp, M. | Deposit date: | 2008-12-17 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity To be Published
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2B4Z
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![BU of 2b4z by Molmil](/molmil-images/mine/2b4z) | Crystal structure of cytochrome C from bovine heart at 1.5 A resolution. | Descriptor: | Cytochrome c, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Mirkin, N, Jakoncic, J, Stojanoff, V, Moreno, A. | Deposit date: | 2005-09-27 | Release date: | 2005-10-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | High resolution X-ray crystallographic structure of bovine heart cytochrome c and its application to the design of an electron transfer biosensor. Proteins, 70, 2008
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1IT2
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![BU of 1it2 by Molmil](/molmil-images/mine/1it2) | Hagfish deoxy hemoglobin | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, hemoglobin | Authors: | Mito, M, Chong, K.T, Park, S.-Y, Tame, J.R. | Deposit date: | 2002-01-05 | Release date: | 2002-01-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structures of deoxy- and carbonmonoxyhemoglobin F1 from the hagfish Eptatretus burgeri J.Biol.Chem., 277, 2002
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1V2T
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![BU of 1v2t by Molmil](/molmil-images/mine/1v2t) | Trypsin inhibitor in complex with bovine trypsin variant X(SSFI.Glu)bT.B4 | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | Deposit date: | 2003-10-17 | Release date: | 2004-06-01 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
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1ITV
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![BU of 1itv by Molmil](/molmil-images/mine/1itv) | Dimeric form of the haemopexin domain of MMP9 | Descriptor: | MMP9, SULFATE ION | Authors: | Cha, H, Kopetzki, E, Huber, R, Lanzendoerfer, M, Brandstetter, H. | Deposit date: | 2002-02-11 | Release date: | 2002-09-04 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis of the adaptive molecular recognition by MMP9. J.Mol.Biol., 320, 2002
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1XS7
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![BU of 1xs7 by Molmil](/molmil-images/mine/1xs7) | Crystal Structure of a cycloamide-urethane-derived novel inhibitor bound to human brain memapsin 2 (beta-secretase). | Descriptor: | Beta-secretase 1, N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METHYLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]-(4S,7S)-4 -ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYCLOHEXADECANE-7-CARBOXAMIDE | Authors: | Ghosh, A, Devasamudram, T, Hong, L, DeZutter, C, Xu, X, Weerasena, V, Koelsch, G, Bilcer, G, Tang, J. | Deposit date: | 2004-10-18 | Release date: | 2004-12-21 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based design of cycloamide-urethane-derived novel inhibitors of human brain memapsin 2 (beta-secretase). Bioorg.Med.Chem.Lett., 15, 2005
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1IVB
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![BU of 1ivb by Molmil](/molmil-images/mine/1ivb) | |
2BCH
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![BU of 2bch by Molmil](/molmil-images/mine/2bch) | A possible of Second calcium ion in interfacial binding: Atomic and Medium resolution crystal structures of the quadruple mutant of phospholipase A2 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Sekar, K, Yogavel, M, Velmurugan, D, Poi, M.J, Dauter, Z, Tsai, M.D. | Deposit date: | 2005-10-19 | Release date: | 2006-07-04 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Suggestive evidence for the involvement of the second calcium and surface loop in interfacial binding: monoclinic and trigonal crystal structures of a quadruple mutant of phospholipase A(2). Acta Crystallogr.,Sect.D, 62, 2006
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2AGE
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![BU of 2age by Molmil](/molmil-images/mine/2age) | Succinyl-AAPR-trypsin acyl-enzyme at 1.15 A resolution | Descriptor: | CALCIUM ION, Cationic trypsin, succinyl-Ala-Ala-Pro-Arg | Authors: | Radisky, E.S, Lee, J.M, Lu, C.J, Koshland Jr, D.E. | Deposit date: | 2005-07-26 | Release date: | 2006-05-16 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Insights into the serine protease mechanism from atomic resolution structures of trypsin reaction intermediates Proc.Natl.Acad.Sci.USA, 103, 2006
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1IVQ
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![BU of 1ivq by Molmil](/molmil-images/mine/1ivq) | |
3TIY
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![BU of 3tiy by Molmil](/molmil-images/mine/3tiy) | CDK2 in complex with NSC 35676 | Descriptor: | 1,2-ETHANEDIOL, 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one, Cyclin-dependent kinase 2 | Authors: | Alam, R, Schonbrunn, E. | Deposit date: | 2011-08-22 | Release date: | 2012-08-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
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1LHS
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![BU of 1lhs by Molmil](/molmil-images/mine/1lhs) | LOGGERHEAD SEA TURTLE MYOGLOBIN (AQUO-MET) | Descriptor: | MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Nardini, M, Tarricone, C, Lania, A, Desideri, A, De Sanctis, G, Coletta, M, Petruzzelli, R, Ascenzi, P, Coda, A, Bolognesi, M. | Deposit date: | 1995-02-01 | Release date: | 1995-06-03 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Reptile heme protein structure: X-ray crystallographic study of the aquo-met and cyano-met derivatives of the loggerhead sea turtle (Caretta caretta) myoglobin at 2.0 A resolution. J.Mol.Biol., 247, 1995
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1Z8C
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![BU of 1z8c by Molmil](/molmil-images/mine/1z8c) | Crystal structure of the complex of mutant HIV-1 protease (l63P, A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 | Descriptor: | N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN, SULFATE ION | Authors: | Duskova, J, Skalova, T, Dohnalek, J, Petrokova, H, Hasek, J. | Deposit date: | 2005-03-30 | Release date: | 2006-03-21 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mutational Study of Pseudopeptide Inhibitor Binding to HIV-1 Protease; Analysis of Four X-ray Structures To be Published
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