1ML7
 
 | | Crystal structure of nitrophorin 4 complexed with 4-iodopyrazole | | Descriptor: | 4-IODOPYRAZOLE, 5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-DIPROPIONIC ACID FERROUS COMPLEX, nitrophorin 4 | | Authors: | Berry, R.E, Ding, X.D, Weichsel, A, Montfort, W.R, Walker, F.A. | | Deposit date: | 2002-08-30 | | Release date: | 2002-09-20 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Axial ligand complexes of the Rhodnius nitrophorins: reduction potentials, binding constants, EPR spectra, and structures of the 4-iodopyrazole and imidazole complexes of NP4
J.Biol.Inorg.Chem., 9, 2004
|
|
1MMV
 | | Rat neuronal NOS heme domain with NG-propyl-L-arginine bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-OMEGA-PROPYL-L-ARGININE, ... | | Authors: | Bretscher, L.E, Li, H, Poulos, T.L, Griffith, O.W. | | Deposit date: | 2002-09-04 | | Release date: | 2003-09-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural characterization and kinetics of nitric-oxide synthase inhibition by novel N5-(iminoalkyl)- and N5-(iminoalkenyl)-ornithines
J.Biol.Chem., 278, 2003
|
|
7YC9
 | | Co-crystal structure of BTK kinase domain with inhibitor | | Descriptor: | (7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, Tyrosine-protein kinase BTK | | Authors: | Zhou, X. | | Deposit date: | 2022-07-01 | | Release date: | 2023-05-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of BGB-8035, a Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase for B-Cell Malignancies and Autoimmune Diseases.
J.Med.Chem., 66, 2023
|
|
7XWW
 | | Crystal structure of NTR in complex with BN-XB | | Descriptor: | 2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-8-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene, Dihydropteridine reductase, FLAVIN MONONUCLEOTIDE | | Authors: | Chen, X, Chen, J, Li, J.L. | | Deposit date: | 2022-05-27 | | Release date: | 2023-05-31 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of NTR in complex with BN-XB
To Be Published
|
|
2IA6
 | | Bypass of Major Benzopyrene-dG Adduct by Y-Family DNA Polymerase with Unique Structural Gap | | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 1,2-ETHANEDIOL, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*A)-3', ... | | Authors: | Bauer, J, Ling, H, Sayer, J.M, Xing, G, Yagi, H, Jerina, D.M. | | Deposit date: | 2006-09-07 | | Release date: | 2007-09-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A structural gap in Dpo4 supports mutagenic bypass of a major benzo[a]pyrene dG adduct in DNA through template misalignment.
Proc.Natl.Acad.Sci.Usa, 104, 2007
|
|
1WBL
 | | WINGED BEAN LECTIN COMPLEXED WITH METHYL-ALPHA-D-GALACTOSE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, MANGANESE (II) ION, ... | | Authors: | Prabu, M.M, Sankaranarayanan, R, Puri, K.D, Sharma, V, Surolia, A, Vijayan, M, Suguna, K. | | Deposit date: | 1997-04-04 | | Release date: | 1998-04-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Carbohydrate specificity and quaternary association in basic winged bean lectin: X-ray analysis of the lectin at 2.5 A resolution.
J.Mol.Biol., 276, 1998
|
|
1JV7
 | | BACTERIORHODOPSIN O-LIKE INTERMEDIATE STATE OF THE D85S MUTANT AT 2.25 ANGSTROM RESOLUTION | | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, RETINAL | | Authors: | Rouhani, S, Cartailler, J.-P, Facciotti, M.T, Walian, P, Needleman, R, Lanyi, J.K, Glaeser, R.M, Luecke, H. | | Deposit date: | 2001-08-28 | | Release date: | 2001-10-31 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal structure of the D85S mutant of bacteriorhodopsin: model of an O-like photocycle intermediate.
J.Mol.Biol., 313, 2001
|
|
2CHM
 | | Crystal structure of N2 substituted pyrazolo pyrimidinones - a flipped binding mode in PDE5 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL]-3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, CGMP-SPECIFIC 3', ... | | Authors: | Allerton, C.M.N, Barber, C.G, Beaumont, K.C, Brown, D.G, Cole, S.M, Ellis, D, Lane, C.A.L, Maw, G.N, Mount, N.M, Rawson, D.J, Robinson, C.M, Street, S.D.A, Summerhill, N.W. | | Deposit date: | 2006-03-15 | | Release date: | 2006-06-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Novel Series of Potent and Selective Pde5 Inhibitors with Potential for High and Dose-Independent Oral Bioavailability
J.Med.Chem., 49, 2006
|
|
1K2T
 | | Structure of rat brain nNOS heme domain complexed with S-ethyl-N-phenyl-isothiourea | | Descriptor: | 2-ETHYL-1-PHENYL-ISOTHIOUREA, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | 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: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of rat brain nNOS heme domain
To be Published
|
|
2C9Y
 | | Structure of human adenylate kinase 2 | | Descriptor: | 1,2-ETHANEDIOL, ADENYLATE KINASE ISOENZYME 2, MITOCHONDRIAL, ... | | Authors: | Bunkoczi, G, Filippakopoulos, P, Debreczeni, J.E, Turnbull, A, Papagrigoriou, E, Savitsky, P, Colebrook, S, von Delft, F, Arrowsmith, C, Edwards, A, Sundstrom, M, Weigelt, J, Knapp, S. | | Deposit date: | 2005-12-15 | | Release date: | 2006-01-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of Human Adenylate Kinase 2
To be Published
|
|
1JIL
 | | Crystal structure of S. aureus TyrRS in complex with SB284485 | | Descriptor: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YL)- ACETIC ACID, tyrosyl-tRNA synthetase | | Authors: | Qiu, X, Janson, C.A, Smith, W.W, Jarvest, R.L. | | Deposit date: | 2001-07-02 | | Release date: | 2001-10-26 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors.
Protein Sci., 10, 2001
|
|
1JV6
 | | BACTERIORHODOPSIN D85S/F219L DOUBLE MUTANT AT 2.00 ANGSTROM RESOLUTION | | Descriptor: | 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, RETINAL | | Authors: | Rouhani, S, Cartailler, J.-P, Facciotti, M.T, Walian, P, Needleman, R, Lanyi, J.K, Glaeser, R.M, Luecke, H. | | Deposit date: | 2001-08-28 | | Release date: | 2001-10-31 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the D85S mutant of bacteriorhodopsin: model of an O-like photocycle intermediate.
J.Mol.Biol., 313, 2001
|
|
7VUW
 | | Bovine heart cytochrome c oxidase in the cyanide-bound fully oxidized state at 50 K | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Shimada, A, Tsukihara, T. | | Deposit date: | 2021-11-04 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic cyanide-probing for cytochrome c oxidase reveals structural bases suggesting that a putative proton transfer H-pathway pumps protons.
J.Biol.Chem., 299, 2023
|
|
7VVR
 | | Bovine cytochrome c oxidese in CN-bound mixed valence state at 50 K | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Shimada, A, Tsukihara, T. | | Deposit date: | 2021-11-08 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystallographic cyanide-probing for cytochrome c oxidase reveals structural bases suggesting that a putative proton transfer H-pathway pumps protons.
J.Biol.Chem., 299, 2023
|
|
1JIJ
 | | Crystal structure of S. aureus TyrRS in complex with SB-239629 | | Descriptor: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID, tyrosyl-tRNA synthetase | | Authors: | Qiu, X, Janson, C.A, Smith, W.W, Jarvest, R.L. | | Deposit date: | 2001-07-02 | | Release date: | 2001-10-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors.
Protein Sci., 10, 2001
|
|
1VBT
 | | Structure of cyclophilin complexed with sulfur-substituted tetrapeptide AAPF | | Descriptor: | CYCLOPHILIN A, SULFUR-SUBSTITUTED TETRAPEPTIDE | | Authors: | Zhao, Y, Chen, Y, Schutkowski, M, Fischer, G, Ke, H. | | Deposit date: | 1998-06-16 | | Release date: | 1999-01-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Insight Into Conversion of Substrate to Inhibitor
To be Published
|
|
2IBK
 | | Bypass of Major Benzopyrene-dG Adduct by Y-Family DNA Polymerase with Unique Structural Gap | | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 1,2-ETHANEDIOL, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*AP*T)-3', ... | | Authors: | Bauer, J, Ling, H, Sayer, J.M, Xing, G, Yagi, H, Jerina, D.M. | | Deposit date: | 2006-09-11 | | Release date: | 2007-09-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A structural gap in Dpo4 supports mutagenic bypass of a major benzo[a]pyrene dG adduct in DNA through template misalignment.
Proc.Natl.Acad.Sci.Usa, 104, 2007
|
|
1F9D
 | | Crystal structure of the cellulase CEL48F from C. cellulolyticum in complex with cellotetraose | | Descriptor: | CALCIUM ION, ENDO-1,4-BETA-GLUCANASE F, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ... | | Authors: | Parsiegla, G, Reverbel-Leroy, C, Tardif, C, Belaich, J.P, Driguez, H, Haser, R. | | Deposit date: | 2000-07-10 | | Release date: | 2000-08-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of the Cellulase Cel48F in Complex with Inhibitors and Substrates Give Insights Into its Processive Action
Biochemistry, 39, 2000
|
|
1M8D
 | | inducible nitric oxide synthase with Chlorzoxazone bound | | Descriptor: | 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, CHLORZOXAZONE, ... | | Authors: | Rosenfeld, R.J, Garcin, E.D, Panda, K, Andersson, G, Aberg, A, Wallace, A.V, Stuehr, D.J, Tainer, J.A, Getzoff, E.D. | | Deposit date: | 2002-07-24 | | Release date: | 2002-08-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Conformational Changes in Nitric Oxide Synthases Induced by Chlorzoxazone and Nitroindazoles: Crystallographic and Computational Analyses of Inhibitor Potency
Biochemistry, 41, 2002
|
|
1M9T
 | | Inducible Nitric Oxide Synthase with 3-Bromo-7-Nitroindazole bound | | Descriptor: | 1,2-ETHANEDIOL, 3-BROMO-7-NITROINDAZOLE, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | | Authors: | Rosenfeld, R.J, Garcin, E.D, Panda, K, Andersson, G, Aberg, A, Wallace, A.V, Stuehr, D.J, Tainer, J.A, Getzoff, E.D. | | Deposit date: | 2002-09-05 | | Release date: | 2002-09-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Conformational Changes in Nitric Oxide Synthases Induced by Chlorzoxazone and Nitroindazoles: Crystallographic and Computational Analyses of Inhibitor Potency
Biochemistry, 41, 2002
|
|
7XSV
 | | Crystal Structures of PIM1 in Complex with Macrocyclic Compound H3 | | Descriptor: | 8-Methyl-2,5,20-trioxa-8,13,17-triazatetracyclo[11.10.2.014,19.021,25]pentacosa-1(24),14(19),15,17,21(25),22-hexaene, Serine/threonine-protein kinase pim-1 | | Authors: | Shen, C, Xie, Y, Ren, X, Zhou, Y, Niu, H. | | Deposit date: | 2022-05-15 | | Release date: | 2022-07-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Design, synthesis, and bioactivity evaluation of macrocyclic benzo[b]pyrido[4,3-e][1,4]oxazine derivatives as novel Pim-1 kinase inhibitors.
Bioorg.Med.Chem.Lett., 72, 2022
|
|
2C90
 | | thrombin inhibitors | | Descriptor: | 1-(4-CHLOROPHENYL)-1H-TETRAZOLE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ... | | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | | Deposit date: | 2005-12-08 | | Release date: | 2006-07-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
|
|
2P48
 | | Complex of a camelid single-domain vhh antibody fragment with RNASE A at 2.3A resolution: SE5B-tetra crystal form with five se-met sites (L4M, M34, M51, F68M, M83) in vhh scaffold. | | Descriptor: | ANTIBODY CAB-RN05, Ribonuclease pancreatic, SULFATE ION | | Authors: | Tereshko, V, Uysal, S, Koide, A, Margalef, K, Koide, S, Kossiakoff, A.A. | | Deposit date: | 2007-03-11 | | Release date: | 2008-03-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Toward chaperone-assisted crystallography: protein engineering enhancement of crystal packing and X-ray phasing capabilities of a camelid single-domain antibody (VHH) scaffold
Protein Sci., 17, 2008
|
|
7Y44
 | | Re-refinement of damage free X-ray structure of bovine cytochrome c oxidase at 1.9 angstrom resolution | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Tsukihara, T, Hirata, K, Ago, H. | | Deposit date: | 2022-06-14 | | Release date: | 2022-07-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Determination of damage-free crystal structure of an X-ray-sensitive protein using an XFEL.
Nat.Methods, 11, 2014
|
|
2I3Z
 | | rat DPP-IV with xanthine mimetic inhibitor #7 | | Descriptor: | 2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5-METHYL-4,6-DIOXO-3,4,5,6-TETRAHYDROPYRROLO[3,4-D]IMIDAZOL-1-IUM, Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV) | | Authors: | Kurukulasuriya, R, Rohde, J.J, Szczepankiewicz, B.G, Basha, F, Lai, C, Winn, M, Stewart, K.D, Longenecker, K.L, Lubben, T.W, Ballaron, S.J, Sham, H.L, VonGeldern, T.W. | | Deposit date: | 2006-08-21 | | Release date: | 2006-12-12 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Xanthine mimetics as potent dipeptidyl peptidase IV inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
|
|
