1YVJ
 
 | | Crystal structure of the Jak3 kinase domain in complex with a staurosporine analogue | | Descriptor: | (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE, Tyrosine-protein kinase JAK3 | | Authors: | Boggon, T.J, Li, Y, Manley, P.W, Eck, M.J. | | Deposit date: | 2005-02-15 | | Release date: | 2005-05-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal structure of the Jak3 kinase domain in complex with a staurosporine analog
Blood, 106, 2005
|
|
1JR4
 | | CATECHOL O-METHYLTRANSFERASE BISUBSTRATE-INHIBITOR COMPLEX | | Descriptor: | CATECHOL O-METHYLTRANSFERASE, SOLUBLE FORM, MAGNESIUM ION, ... | | Authors: | Ruf, A, Stihle, M. | | Deposit date: | 2001-08-10 | | Release date: | 2002-08-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | X-ray Crystal Structure of a Bisubstrate Inhibitor Bound to the Enzyme Catechol-O-methyltransferase: A Dramatic Effect of Inhibitor Preorganization on Binding Affinity.
Angew.Chem.Int.Ed.Engl., 40, 2001
|
|
1TDA
 | | STRUCTURES OF THYMIDYLATE SYNTHASE WITH A C-TERMINAL DELETION: ROLE OF THE C-TERMINUS IN ALIGNMENT OF D/UMP AND CH2H4FOLATE | | Descriptor: | PHOSPHATE ION, THYMIDYLATE SYNTHASE | | Authors: | Perry, K.M, Carreras, C.W, Chang, L.C, Santi, D.V, Stroud, R.M. | | Deposit date: | 1993-02-15 | | Release date: | 1993-07-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Structures of thymidylate synthase with a C-terminal deletion: role of the C-terminus in alignment of 2'-deoxyuridine 5'-monophosphate and 5,10-methylenetetrahydrofolate.
Biochemistry, 32, 1993
|
|
1NE4
 | | Crystal Structure of Rp-cAMP Binding R1a Subunit of cAMP-dependent Protein Kinase | | Descriptor: | 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D][1,3,2]DIOXAPHOSPHININE-2,7-DIOL, cAMP-dependent protein kinase type I-alpha regulatory chain | | Authors: | Wu, J, Jones, J.M, Xuong, N.H, Taylor, S.S. | | Deposit date: | 2002-12-10 | | Release date: | 2004-01-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structures of RIalpha Subunit of Cyclic Adenosine 5'-Monophosphate (cAMP)-Dependent Protein Kinase Complexed with (R(p))-Adenosine 3',5'-Cyclic Monophosphothioate and (S(p))-Adenosine 3',5'-Cyclic Monophosphothioate, the Phosphothioate Analogues of cAMP.
Biochemistry, 43, 2004
|
|
1JX6
 | | CRYSTAL STRUCTURE OF LUXP FROM VIBRIO HARVEYI COMPLEXED WITH AUTOINDUCER-2 | | Descriptor: | 3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2,6,6A-TETRAOL, CALCIUM ION, LUXP PROTEIN | | Authors: | Chen, X, Schauder, S, Potier, N, Van Dorsselaer, A, Pelczer, I, BassleR, B.L, Hughson, F.M. | | Deposit date: | 2001-09-05 | | Release date: | 2002-02-04 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural identification of a bacterial quorum-sensing signal containing boron.
Nature, 415, 2002
|
|
1K2R
 | | Structure of rat brain nNOS heme domain complexed with NG-nitro-L-arginine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-OMEGA-NITRO-L-ARGININE, ... | | Authors: | Li, H, Martasek, P, Masters, B.S.S, Poulos, T.L, Raman, C.S. | | Deposit date: | 2001-09-28 | | Release date: | 2003-03-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure of rat brain nNOS heme domain
To be Published
|
|
2EXA
 | | Crystal structure of penicillin binding protein 4 (dacB) from Escherichia coli, complexed with FAROM | | Descriptor: | (2R,5R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid, GLYCEROL, Penicillin-binding protein 4 | | Authors: | Kishida, H, Unzai, S, Roper, D.I, Lloyd, A, Park, S.-Y, Tame, J.R.H. | | Deposit date: | 2005-11-08 | | Release date: | 2006-06-13 | | Last modified: | 2016-10-19 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of penicillin binding protein 4 (dacB) from Escherichia coli, both in the native form and covalently linked to various antibiotics
Biochemistry, 45, 2006
|
|
2A99
 | | Crystal structure of recombinant chicken sulfite oxidase at resting state | | Descriptor: | CHLORIDE ION, GLYCEROL, MOLYBDENUM ATOM, ... | | Authors: | Karakas, E, Wilson, H.L, Graf, T.N, Xiang, S, Jaramillo-Busquets, S, Rajagopalan, K.V, Kisker, C. | | Deposit date: | 2005-07-11 | | Release date: | 2005-08-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.202 Å) | | Cite: | Structural insights into sulfite oxidase deficiency
J.Biol.Chem., 280, 2005
|
|
1QNI
 | | Crystal Structure of Nitrous Oxide Reductase from Pseudomonas nautica, at 2.4A Resolution | | Descriptor: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Brown, K, Tegoni, M, Cambillau, C. | | Deposit date: | 1999-10-15 | | Release date: | 2000-10-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A novel type of catalytic copper cluster in nitrous oxide reductase.
Nat.Struct.Biol., 7, 2000
|
|
1ZZS
 | | Bovine eNOS N368D single mutant with L-N(omega)-Nitroarginine-(4R)-Amino-L-Proline Amide Bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ... | | Authors: | Li, H, Flinspach, M.L, Igarashi, J, Jamal, J, Yang, W, Gomez-Vidal, J.A, Litzinger, E.A, Silverman, R.B, Poulos, T.L. | | Deposit date: | 2005-06-14 | | Release date: | 2005-12-06 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Exploring the Binding Conformations of Bulkier Dipeptide Amide Inhibitors in Constitutive Nitric Oxide Synthases.
Biochemistry, 44, 2005
|
|
2F3F
 | | Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor | | Descriptor: | (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2005-11-21 | | Release date: | 2006-09-05 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE).
J.Med.Chem., 49, 2006
|
|
1VF5
 | | Crystal Structure of Cytochrome b6f Complex from M.laminosus | | Descriptor: | (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUINONE, 8-HYDROXY-5,7-DIMETHOXY-3-METHYL-2-TRIDECYL-4H-CHROMEN-4-ONE, ... | | Authors: | Kurisu, G, Zhang, H, Smith, J.L, Cramer, W.A. | | Deposit date: | 2004-04-08 | | Release date: | 2004-04-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of the Cytochrome B6F Complex of Oxygenic Photosynthesis: Tuning the Cavity
Science, 302, 2003
|
|
2GMV
 | | PEPCK complex with a GTP-competitive inhibitor | | Descriptor: | MANGANESE (II) ION, N-(4-{[3-BUTYL-1-(2-FLUOROBENZYL)-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]METHYL}PHENYL)-1-METHYL-1H-IMIDAZOLE-4-SULFONAMIDE, PHOSPHOENOLPYRUVATE, ... | | Authors: | Dunten, P. | | Deposit date: | 2006-04-07 | | Release date: | 2007-05-29 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | C-8 Modifications of 3-alkyl-1,8-dibenzylxanthines as inhibitors of human cytosolic phosphoenolpyruvate carboxykinase.
Bioorg.Med.Chem.Lett., 17, 2007
|
|
1QBR
 | | HIV-1 PROTEASE INHIBITORS WIIH LOW NANOMOLAR POTENCY | | Descriptor: | HIV-1 PROTEASE, [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-D IYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE] | | Authors: | Ala, P, Chang, C.-H. | | Deposit date: | 1997-04-25 | | Release date: | 1997-10-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Cyclic urea amides: HIV-1 protease inhibitors with low nanomolar potency against both wild type and protease inhibitor resistant mutants of HIV.
J.Med.Chem., 40, 1997
|
|
1W2D
 | | Human Inositol (1,4,5)-trisphosphate 3-kinase complexed with Mn2+/ADP/Ins(1,3,4,5)P4 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, INOSITOL-TRISPHOSPHATE 3-KINASE A, ... | | Authors: | Gonzalez, B, Schell, M.J, Irvine, R.F, Williams, R.L. | | Deposit date: | 2004-07-01 | | Release date: | 2004-09-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structure of a Human Inositol 1,4,5-Trisphosphate 3-Kinase; Substrate Binding Reveals Why It is not a Phosphoinositide 3-Kinase
Mol.Cell, 15, 2004
|
|
1T7J
 | | crystal structure of inhibitor amprenavir in complex with a multi-drug resistant variant of HIV-1 protease (L63P/V82T/I84V) | | Descriptor: | ACETATE ION, Pol Polyprotein, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | | Authors: | King, N.M, Prabu-Jeyabalan, M, Nalivaika, E.A, Wigerinck, P.B.T.P, De Bethune, M.-P, Schiffer, C.A. | | Deposit date: | 2004-05-10 | | Release date: | 2005-05-10 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and selection of TMC114, a next generation HIV-1 protease inhibitor
J.Med.Chem., 48, 2005
|
|
1DMI
 | | BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH 6S-H4B | | Descriptor: | 6S-5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ... | | Authors: | Raman, C.S, Li, H, Martasek, P, Kotsonis, P, Pfleiderer, W, Schmidt, H.H.H.W, Masters, B.S.S, Poulos, T.L. | | Deposit date: | 1999-12-14 | | Release date: | 2000-12-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed with the Pterin Analogues
To be Published
|
|
1P6J
 | | Rat neuronal NOS heme domain with L-N(omega)-nitroarginine-(4R)-amino-L-proline amide bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE, ... | | Authors: | Flinspach, M.L, Li, H, Jamal, J, Yang, W, Huang, H, Hah, J.-M, Gomez-Vidal, J.A, Litzinger, E.A, Silverman, R.B, Poulos, T.L. | | Deposit date: | 2003-04-29 | | Release date: | 2004-01-13 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for dipeptide amide isoform-selective inhibition of neuronal nitric oxide synthase.
Nat.Struct.Mol.Biol., 11, 2004
|
|
1P6M
 | | Bovine endothelial NOS heme domain with (4S)-N-(4-amino-5-[aminoethyl]aminopentyl)-N'-nitroguanidine bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ... | | Authors: | Flinspach, M.L, Li, H, Jamal, J, Yang, W, Huang, H, Hah, J.-M, Gomez-Vidal, J.A, Litzinger, E.A, Silverman, R.B, Poulos, T.L. | | Deposit date: | 2003-04-29 | | Release date: | 2004-01-13 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structural basis for dipeptide amide isoform-selective inhibition of neuronal nitric oxide synthase.
Nat.Struct.Mol.Biol., 11, 2004
|
|
1P84
 | | HDBT inhibited Yeast Cytochrome bc1 Complex | | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ... | | Authors: | Palsdottir, H, Lojero, C.G, Trumpower, B.L, Hunte, C. | | Deposit date: | 2003-05-06 | | Release date: | 2003-07-29 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the yeast cytochrome bc1 complex with a hydroxyquinone anion Qo site inhibitor bound
J.Biol.Chem., 278, 2003
|
|
2A9A
 | | Crystal structure of recombinant chicken sulfite oxidase with the bound product, sulfate, at the active site | | Descriptor: | MOLYBDENUM ATOM, PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL)ESTER, SULFATE ION, ... | | Authors: | Karakas, E, Wilson, H.L, Graf, T.N, Xiang, S, Jaramillo-Busquets, S, Rajagopalan, K.V, Kisker, C. | | Deposit date: | 2005-07-11 | | Release date: | 2005-08-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.003 Å) | | Cite: | Structural insights into sulfite oxidase deficiency
J.Biol.Chem., 280, 2005
|
|
1ZZQ
 | | Rat nNOS D597N mutant with L-N(omega)-Nitroarginine-(4R)-amino-L-proline amide bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, D-MANNITOL, ... | | Authors: | Li, H, Flinspach, M.L, Igarashi, J, Jamal, J, Yang, W, Gomez-Vidal, J.A, Litzinger, E.A, Silverman, R.B, Poulos, T.L. | | Deposit date: | 2005-06-14 | | Release date: | 2005-12-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exploring the Binding Conformations of Bulkier Dipeptide Amide Inhibitors in Constitutive Nitric Oxide Synthases.
Biochemistry, 44, 2005
|
|
1QL7
 | | FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN | | Descriptor: | CALCIUM ION, SULFATE ION, TRYPSIN, ... | | Authors: | Stubbs, M.T. | | Deposit date: | 1999-08-24 | | Release date: | 2000-08-25 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Ph-Dependent Binding Modes Observed in Trypsin Crystals: Lessons for the Structure-Based Drug Design
Chembiochem, 3, 2002
|
|
1Q84
 | | Crystal structure of the mouse acetylcholinesterase-TZ2PA6 anti complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM, Acetylcholinesterase, ... | | Authors: | Bourne, Y, Kolb, H.C, Radic, Z, Sharpless, K.B, Taylor, P, Marchot, P. | | Deposit date: | 2003-08-20 | | Release date: | 2004-02-10 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Freeze-frame inhibitor captures acetylcholinesterase in a unique conformation.
Proc.Natl.Acad.Sci.Usa, 101, 2004
|
|
1QHJ
 | | X-RAY STRUCTURE OF BACTERIORHODOPSIN GROWN IN LIPIDIC CUBIC PHASES | | Descriptor: | 1,2-[DI-2,6,10,14-TETRAMETHYL-HEXADECAN-16-OXY]-PROPANE, PROTEIN (BACTERIORHODOPSIN), RETINAL | | Authors: | Belrhali, H, Nollert, P, Royant, A, Menzel, C, Rosenbusch, J.P, Landau, E.M, Pebay-Peyroula, E. | | Deposit date: | 1999-05-04 | | Release date: | 1999-07-21 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Protein, lipid and water organization in bacteriorhodopsin crystals: a molecular view of the purple membrane at 1.9 A resolution.
Structure Fold.Des., 7, 1999
|
|
