1P6K
 
 | | Rat neuronal NOS D597N mutant heme domain with L-N(omega)-nitroarginine-2,4-L-diaminobutyric amide bound | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, D-MANNITOL, ... | | 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 (1.78 Å) | | Cite: | Structural basis for dipeptide amide isoform-selective inhibition of neuronal nitric oxide synthase.
Nat.Struct.Mol.Biol., 11, 2004
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7WR6
 | | Crystal structure of ADP-riboxanated caspase-4 in complex with Af1521 | | Descriptor: | ADP-ribose glycohydrolase AF_1521, Caspase-4, [[(3~{a}~{S},5~{R},6~{R},6~{a}~{R})-2-azanylidene-3-[(4~{R})-4-azanyl-5-oxidanylidene-pentyl]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Hou, Y.J, Zeng, H, Shao, F, Ding, J. | | Deposit date: | 2022-01-26 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structural mechanisms of calmodulin activation of Shigella effector OspC3 to ADP-riboxanate caspase-4/11 and block pyroptosis.
Nat.Struct.Mol.Biol., 30, 2023
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1P6N
 | | Bovine endothelial NOS heme domain with L-N(omega)-nitroarginine-(4R)-amino-L-proline amide 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 (2.5 Å) | | Cite: | Structural basis for dipeptide amide isoform-selective inhibition of neuronal nitric oxide synthase.
Nat.Struct.Mol.Biol., 11, 2004
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1RB2
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1OUY
 | | The structure of p38 alpha in complex with a dihydropyrido-pyrimidine inhibitor | | Descriptor: | 1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE, Mitogen-activated protein kinase 14 | | Authors: | Fitzgerald, C.E, Patel, S.B, Becker, J.W, Cameron, P.M, Zaller, D, Pikounis, V.B, O'Keefe, S.J, Scapin, G. | | Deposit date: | 2003-03-25 | | Release date: | 2003-09-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for p38alpha MAP kinase quinazolinone and pyridol-pyrimidine inhibitor specificity
Nat.Struct.Biol., 10, 2003
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1GII
 | | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4 INHIBITOR | | Descriptor: | 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-PYRIDIN-2-YL-UREA, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Ikuta, M, Nishimura, S. | | Deposit date: | 2001-02-06 | | Release date: | 2002-02-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystallographic approach to identification of cyclin-dependent kinase 4 (CDK4)-specific inhibitors by using CDK4 mimic CDK2 protein.
J.Biol.Chem., 276, 2001
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1RE7
 | | DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE | | Descriptor: | DIHYDROFOLATE REDUCTASE, FOLIC ACID | | Authors: | Sawaya, M.R. | | Deposit date: | 1996-11-01 | | Release date: | 1996-12-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Loop and subdomain movements in the mechanism of Escherichia coli dihydrofolate reductase: crystallographic evidence.
Biochemistry, 36, 1997
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1GIH
 | | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4 INHIBITOR | | Descriptor: | 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-PYRIDIN-2-YL-UREA, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Ikuta, M, Nishimura, S. | | Deposit date: | 2001-02-06 | | Release date: | 2002-02-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystallographic approach to identification of cyclin-dependent kinase 4 (CDK4)-specific inhibitors by using CDK4 mimic CDK2 protein.
J.Biol.Chem., 276, 2001
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7XKA
 | | Structure of human beta2 adrenergic receptor bound to constrained epinephrine | | Descriptor: | (5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol, Camelid Antibody Fragment, Endolysin,Beta-2 adrenergic receptor, ... | | Authors: | Xu, X, Shonberg, J, Kaindl, J, Clark, M, Stobel, A, Maul, L, Mayer, D, Hubner, H, Venkatakrishnan, A, Dror, R, Kobilka, B.K, Sunahara, R, Liu, X, Gmeiner, P. | | Deposit date: | 2022-04-19 | | Release date: | 2023-04-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Constrained catecholamines gain beta 2 AR selectivity through allosteric effects on pocket dynamics.
Nat Commun, 14, 2023
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7W7E
 | | Cryo-EM structure of the alpha2A adrenergic receptor GoA signaling complex bound to a biased agonist | | Descriptor: | 5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine, Alpha-2A adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Xu, J, Fink, E.A, Shoichet, B.K, Du, Y. | | Deposit date: | 2021-12-04 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-12 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structure-based discovery of nonopioid analgesics acting through the alpha 2A -adrenergic receptor.
Science, 377, 2022
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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
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1O4F
 | | CRYSTAL STRUCTURE OF SH2 IN COMPLEX WITH RU79073. | | Descriptor: | 1,2,3,4-TETRAHYDROQUINOLIN-8-YL DIHYDROGEN PHOSPHATE, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC | | Authors: | Lange, G, Loenze, P, Liesum, A. | | Deposit date: | 2003-06-15 | | Release date: | 2004-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Requirements for specific binding of low affinity inhibitor fragments to the SH2 domain of (pp60)Src are identical to those for high affinity binding of full length inhibitors.
J.Med.Chem., 46, 2003
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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
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1OCU
 | | Crystal structure of the yeast PX-domain protein Grd19p (sorting nexin 3) complexed to phosphatidylinosytol-3-phosphate. | | Descriptor: | 2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTANOATE, SORTING NEXIN | | Authors: | Zhou, C.Z, Li de La Sierra-Gallay, I, Cheruel, S, Collinet, B, Minard, P, Blondeau, K, Henkes, G, Aufrere, R, Leulliot, N, Graille, M, Sorel, I, Savarin, P, de la Torre, F, Poupon, A, Janin, J, van Tilbeurgh, H. | | Deposit date: | 2003-02-10 | | Release date: | 2003-12-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of the yeast Phox homology (PX) domain protein Grd19p complexed to phosphatidylinositol-3-phosphate.
J. Biol. Chem., 278, 2003
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1NP0
 | | Human lysosomal beta-hexosaminidase isoform B in complex with intermediate analogue NAG-thiazoline | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, Beta-hexosaminidase subunit beta, ... | | Authors: | Mark, B.L, Mahuran, D.J, Cherney, M.M, Zhao, D, Knapp, S, James, M.N.G. | | Deposit date: | 2003-01-16 | | Release date: | 2003-04-29 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of Human beta-hexosaminidase B: Understanding the molecular basis of Sandhoff and Tay-Sachs disease
J.Mol.Biol., 327, 2003
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2IBZ
 | | Yeast Cytochrome BC1 Complex with Stigmatellin | | Descriptor: | 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,22-HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL, Cytochrome b, Cytochrome c1, ... | | Authors: | Hunte, C. | | Deposit date: | 2006-09-12 | | Release date: | 2007-03-20 | | Last modified: | 2021-03-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A Comparison of Stigmatellin Conformations, Free and Bound to the Photosynthetic Reaction Center and the Cytochrome bc(1) Complex.
J.Mol.Biol., 368, 2007
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1NWH
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7VIC
 | | The crystal structure of SARS-CoV-2 3C-like protease in complex with a traditional Chinese Medicine Inhibitors | | Descriptor: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, 3C-like proteinase | | Authors: | Zhong, B, Chen, B, Zhou, H, Sun, L. | | Deposit date: | 2021-09-26 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Oridonin Inhibits SARS-CoV-2 by Targeting Its 3C-Like Protease.
Small Sci, 2, 2022
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1NPW
 | | Crystal structure of HIV protease complexed with LGZ479 | | Descriptor: | CARBAMIC ACID 1-{5-BENZYL-5-[2-HYDROXY-4-PHENYL-3-(TETRAHYDRO-FURAN- 3-YLOXYCARBONYLAMINO)-BUTYL]-4-OXO-4,5-DIHYDRO-1H-PYRROL-3-YL}- INDAN-2-YL ESTER, POL polyprotein | | Authors: | Smith III, A.B. | | Deposit date: | 2003-01-20 | | Release date: | 2003-02-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors.
J.Med.Chem., 46, 2003
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1Y3P
 | | Structure of AlgQ1, alginate-binding protein, complexed with an alginate tetrasaccharide | | Descriptor: | AlgQ1, CALCIUM ION, beta-D-mannopyranuronic acid-(1-4)-alpha-D-mannopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid-(1-4)-alpha-D-mannopyranuronic acid | | Authors: | Momma, K, Mishima, Y, Hashimoto, W, Mikami, B, Murata, K. | | Deposit date: | 2004-11-26 | | Release date: | 2005-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Direct Evidence for Sphingomonas sp. A1 Periplasmic Proteins as Macromolecule-Binding Proteins Associated with the ABC Transporter: Molecular Insights into Alginate Transport in the Periplasm(,)
Biochemistry, 44, 2005
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7WFE
 | | Right PSI in the cyclic electron transfer supercomplex NDH-PSI from Arabidopsis | | Descriptor: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ... | | Authors: | Pan, X.W, Li, M. | | Deposit date: | 2021-12-26 | | Release date: | 2022-03-16 | | Method: | ELECTRON MICROSCOPY (3.25 Å) | | Cite: | Supramolecular assembly of chloroplast NADH dehydrogenase-like complex with photosystem I from Arabidopsis thaliana.
Mol Plant, 15, 2022
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7WFD
 | | Left PSI in the cyclic electron transport supercomplex NDH-PSI from Arabidopsis | | Descriptor: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | | Authors: | Pan, X, Li, M. | | Deposit date: | 2021-12-26 | | Release date: | 2022-03-16 | | Method: | ELECTRON MICROSCOPY (3.25 Å) | | Cite: | Supramolecular assembly of chloroplast NADH dehydrogenase-like complex with photosystem I from Arabidopsis thaliana.
Mol Plant, 15, 2022
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7WLD
 | | Cryo-EM structure of the human glycosylphosphatidylinositol transamidase complex at 2.53 Angstrom resolution | | Descriptor: | (4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphahexacosan-1-aminium, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Xu, Y, Li, T, Luo, Y, Chao, Y, Jia, G, Zhou, Z, Su, Z, Qu, Q, Li, D. | | Deposit date: | 2022-01-13 | | Release date: | 2022-04-27 | | Last modified: | 2022-06-01 | | Method: | ELECTRON MICROSCOPY (2.53 Å) | | Cite: | Molecular insights into biogenesis of glycosylphosphatidylinositol anchor proteins.
Nat Commun, 13, 2022
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1Q83
 | | Crystal structure of the mouse acetylcholinesterase-TZ2PA6 syn 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-5-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 (2.65 Å) | | Cite: | Freeze-frame inhibitor captures acetylcholinesterase in a unique conformation.
Proc.Natl.Acad.Sci.Usa, 101, 2004
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1HBV
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