6NG6
 
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.044 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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6O9X
 | | Structure of human PARG complexed with JA2-4 | | Descriptor: | 1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one, Poly(ADP-ribose) glycohydrolase | | Authors: | Stegeman, R.A, Jones, D.E, Ellenberger, T, Kim, I.K, Tainer, J.A. | | Deposit date: | 2019-03-15 | | Release date: | 2019-12-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Nat Commun, 10, 2019
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8H6B
 | | Crystal structure of AtHPPD complexed with YH20702 | | Descriptor: | 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION, N-(1-methyl-1,2,3,4-tetrazol-5-yl)-1-pentyl-pyrrolo[2,3-b]pyridine-4-carboxamide | | Authors: | Yang, G.-F. | | Deposit date: | 2022-10-16 | | Release date: | 2023-10-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Crystal structure of AtHPPD complexed with YH20702
To Be Published
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6NGF
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (R)-6-(2,3-difluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(2,3-difluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.993 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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8JLQ
 | | Fenoldopam-bound hTAAR1-Gs protein complex | | Descriptor: | (1R)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Xu, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | | Deposit date: | 2023-06-02 | | Release date: | 2023-11-15 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.84 Å) | | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1.
Nature, 624, 2023
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6NGT
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,6-difluorophenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.942 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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6AEA
 | | Crystal Structure of HEWL in complex with TEMED (in the aroma form) after 5 hours under fibrillation conditions | | Descriptor: | CHLORIDE ION, Lysozyme C, N,N,N',N'-tetramethylethane-1,2-diamine, ... | | Authors: | Seraj, Z, Seyedarabi, A. | | Deposit date: | 2018-08-04 | | Release date: | 2019-08-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The aroma of TEMED as an activation and stabilizing signal for the antibacterial enzyme HEWL.
Plos One, 15, 2020
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6NH5
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.959 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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5IE7
 | | Crystal structure of a lactonase double mutant in complex with substrate b | | Descriptor: | (3S,7S,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one, Zearalenone hydrolase | | Authors: | Zheng, Y.Y, Xu, Z.X, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2016-02-25 | | Release date: | 2017-01-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Enhanced alph-Zearalenol Hydrolyzing Activity of a Mycoestrogen-Detoxifying Lactonase by Structure-Based Engineering
Acs Catalysis, 6, 2016
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6WZ6
 | | Complex of mutant (K173M) of Pseudomonas 7A Glutaminase-Asparaginase with L-Glu at pH 5. Covalent acyl-enzyme intermediate | | Descriptor: | 1,2-ETHANEDIOL, GLUTAMIC ACID, Glutaminase-asparaginase | | Authors: | Strzelczyk, P, Zhang, D, Wlodawer, A, Lubkowski, J. | | Deposit date: | 2020-05-13 | | Release date: | 2020-10-14 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Generalized enzymatic mechanism of catalysis by tetrameric L-asparaginases from mesophilic bacteria.
Sci Rep, 10, 2020
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8Y7G
 | | Crystal structure of the Marinitoga sp. Csx1-Crn2 H495A mutant in complex with cyclic-tetraadenylate (cA4) | | Descriptor: | ACETATE ION, CRISPR-associated protein, RNA (5'-R(P*AP*A)-3'), ... | | Authors: | Zhang, D, Yuan, C, Lin, Z. | | Deposit date: | 2024-02-04 | | Release date: | 2024-07-17 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Structural insight into the Csx1-Crn2 fusion self-limiting ribonuclease of type III CRISPR system.
Nucleic Acids Res., 52, 2024
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5IE6
 | | Crystal structure of a lactonase mutant in complex with substrate b | | Descriptor: | (3S,7S,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one, Zearalenone hydrolase | | Authors: | Zheng, Y.Y, Xu, Z.X, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2016-02-25 | | Release date: | 2017-01-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Enhanced alph-Zearalenol Hydrolyzing Activity of a Mycoestrogen-Detoxifying Lactonase by Structure-Based Engineering
Acs Catalysis, 6, 2016
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8XOM
 | | Cryo-EM structure of human ABCC4 in complex with ANP-bound in NBD1 and METHOTREXATE | | Descriptor: | 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol, ATP-binding cassette sub-family C member 4, MAGNESIUM ION, ... | | Authors: | Zhang, P.F, Liu, Z. | | Deposit date: | 2024-01-01 | | Release date: | 2024-07-17 | | Last modified: | 2024-09-04 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | The ATP-bound inward-open conformation of ABCC4 reveals asymmetric ATP binding for substrate transport.
Febs Lett., 598, 2024
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6AJZ
 | | Joint nentron and X-ray structure of BRD4 in complex with colchicin | | Descriptor: | Bromodomain-containing protein 4, N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide, SODIUM ION | | Authors: | Yokoyama, T, Ostermann, A, Schrader, T.E, Nabeshima, Y, Mizuguchi, M. | | Deposit date: | 2018-08-28 | | Release date: | 2019-06-12 | | Last modified: | 2024-03-27 | | Method: | NEUTRON DIFFRACTION (1.301 Å), X-RAY DIFFRACTION | | Cite: | Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4.
Febs J., 286, 2019
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4IOC
 | | Crystal structure of compound 4f bound to large ribosomal subunit (50S) from Deinococcus radiodurans | | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15S,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | | Authors: | Han, S, Marr, E.S. | | Deposit date: | 2013-01-07 | | Release date: | 2013-03-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates.
Bioorg.Med.Chem.Lett., 23, 2013
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8XOL
 | | Cryo-EM structure of human ABCC4 with ANP bound in NBD1 | | Descriptor: | 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol, ATP-binding cassette sub-family C member 4, MAGNESIUM ION, ... | | Authors: | Zhang, P.F, Liu, Z. | | Deposit date: | 2024-01-01 | | Release date: | 2024-07-17 | | Last modified: | 2024-09-04 | | Method: | ELECTRON MICROSCOPY (3.02 Å) | | Cite: | The ATP-bound inward-open conformation of ABCC4 reveals asymmetric ATP binding for substrate transport.
Febs Lett., 598, 2024
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5FVQ
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl) ethyl)pyridin-2-amine | | Descriptor: | 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl)pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2016-02-10 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker.
J.Med.Chem., 59, 2016
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6Q6N
 | | Crystal structure of recombinant human beta-glucocerebrosidase in complex with biphenyl-cyclophellitol inhibitor (ME655) | | Descriptor: | (1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Rowland, R.J, Davies, G.J. | | Deposit date: | 2018-12-11 | | Release date: | 2019-03-27 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Functionalized Cyclophellitols Are Selective Glucocerebrosidase Inhibitors and Induce a Bona Fide Neuropathic Gaucher Model in Zebrafish.
J.Am.Chem.Soc., 141, 2019
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6TH4
 | | Tubulin-inhibitor complex | | Descriptor: | 1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Varela, P.F, Gigant, B. | | Deposit date: | 2019-11-18 | | Release date: | 2021-12-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.121 Å) | | Cite: | B-nor-methylene Colchicinoid PT-100 Selectively Induces Apoptosis in Multidrug-Resistant Human Cancer Cells via an Intrinsic Pathway in a Caspase-Independent Manner
Acs Omega, 7, 2022
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5Z03
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6QB4
 | | Mcl1-scFv complex with an indole acid inhibitor | | Descriptor: | 3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, scFv55 | | Authors: | Hargreaves, D. | | Deposit date: | 2018-12-20 | | Release date: | 2019-11-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
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8T4V
 | | Crystal structure of compound 1 bound to K-Ras(G12D) | | Descriptor: | 4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Zhang, Z, Zheng, Q, Guiley, K.Z, Shokat, K.M. | | Deposit date: | 2023-06-10 | | Release date: | 2024-03-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Strain-release alkylation of Asp12 enables mutant selective targeting of K-Ras-G12D.
Nat.Chem.Biol., 20, 2024
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5ZCO
 | | azide-bound cytochrome c oxidase structure determined using the crystals exposed to 2 mM azide solution for 2 days | | 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, Hatano, K, Tadehara, H, Tsukihara, T. | | Deposit date: | 2018-02-19 | | Release date: | 2018-08-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | X-ray structural analyses of azide-bound cytochromecoxidases reveal that the H-pathway is critically important for the proton-pumping activity.
J. Biol. Chem., 293, 2018
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5M0M
 | | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | | Deposit date: | 2016-10-05 | | Release date: | 2017-08-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators.
J. Med. Chem., 60, 2017
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6NGE
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(2,3-difluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.102 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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