6PN5
 
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-2-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-02 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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8J9H
 | | Cryo-EM structure of Euglena gracilis respiratory complex I, deactive state | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, CARDIOLIPIN, ... | | Authors: | Wu, M.C, He, Z.X, Tian, H.T, Hu, Y.Q, Han, F.Z, Zhou, L. | | Deposit date: | 2023-05-03 | | Release date: | 2024-02-28 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.11 Å) | | Cite: | Euglena's atypical respiratory chain adapts to the discoidal cristae and flexible metabolism.
Nat Commun, 15, 2024
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6UDI
 | | X-ray co-crystal structure of compound 20 with Mcl-1 | | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X, Whittington, D. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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6POA
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-3-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-03 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.809 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6PP4
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-3-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2019-07-05 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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5YQB
 | | Crystal structure of E.coli aminopeptidase N in complex with Puromycin | | Descriptor: | (2R,3R,4S,5S)-4-AMINO-2-[6-(DIMETHYLAMINO)-9H-PURIN-9-YL]-5-(HYDROXYMETHYL)TETRAHYDRO-3-FURANOL, Aminopeptidase N, GLYCEROL, ... | | Authors: | Marapaka, A.K, Ganji, R.J, Reddi, R, Addlagatta, A. | | Deposit date: | 2017-11-06 | | Release date: | 2018-11-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Puromycin, a selective inhibitor of PSA acts as a substrate for other M1 family aminopeptidases: Biochemical and structural basis
Int.J.Biol.Macromol., 165, 2020
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8X5C
 | | Complex structure of AtHPPD with YH20540 | | Descriptor: | 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION, ~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-3-propylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide | | Authors: | Yang, G.-F, Lin, H.-Y, Dong, J. | | Deposit date: | 2023-11-16 | | Release date: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.788 Å) | | Cite: | Complex structure of AtHPPD with YH20540
To Be Published
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8ITV
 | | KL2.1 in complex with CRM1-Ran-RanBP1 | | Descriptor: | (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{S})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Sun, Q, Jian, L. | | Deposit date: | 2023-03-23 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | KL2.1 in complex with CRM1-Ran-RanBP1
To Be Published
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6ME9
 | | XFEL crystal structure of human melatonin receptor MT2 in complex with ramelteon | | Descriptor: | N-{2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide, Soluble cytochrome b562,Melatonin receptor type 1B,Rubredoxin, ZINC ION | | Authors: | Johansson, L.C, Stauch, B, McCorvy, J, Han, G.W, Patel, N, Batyuk, A, Gati, C, Li, C, Grandner, J, Hao, S, Olsen, R.H.J, Tribo, A.R, Zaare, S, Zhu, L, Zatsepin, N.A, Weierstall, U, Liu, W, Roth, B.L, Katritch, V, Cherezov, V. | | Deposit date: | 2018-09-05 | | Release date: | 2019-04-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | XFEL structures of the human MT2melatonin receptor reveal the basis of subtype selectivity.
Nature, 569, 2019
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6PGZ
 | | MTSL labelled T4 lysozyme pseudo-wild type V75C mutant | | Descriptor: | CHLORIDE ION, Endolysin, S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate | | Authors: | Cuneo, M.J, Myles, D.A, Li, L. | | Deposit date: | 2019-06-25 | | Release date: | 2020-07-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Making hydrogens stand out: Enhanced neutron diffraction from biological crystals using dynamic nuclear polarization
To be published
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6TWK
 | | Substrate bound structure of the Ectoine utilization protein EutD (DoeA) from Halomonas elongata | | Descriptor: | (2~{R})-4-azanyl-2-[[(1~{S})-1-oxidanylethyl]amino]butanoic acid, (4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, Ectoine hydrolase DoeA | | Authors: | Mais, C.-N, Altegoer, F, Bange, G. | | Deposit date: | 2020-01-13 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Degradation of the microbial stress protectants and chemical chaperones ectoine and hydroxyectoine by a bacterial hydrolase-deacetylase complex.
J.Biol.Chem., 295, 2020
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6R0P
 | | Getah virus macro domain in complex with ADPr in double open conformation | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Non-structural polyprotein, ... | | Authors: | Sulzenbacher, G, Ferreira Ramos, A.S, Coutard, B. | | Deposit date: | 2019-03-13 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Snapshots of ADP-ribose bound to Getah virus macro domain reveal an intriguing choreography.
Sci Rep, 10, 2020
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5UY8
 | | Crystal structure of AICARFT bound to an antifolate | | Descriptor: | 5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide, AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Bifunctional purine biosynthesis protein PURH, ... | | Authors: | Wang, J, Wang, Y, Fales, K.R, Atwell, S, Clawson, D. | | Deposit date: | 2017-02-23 | | Release date: | 2018-01-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Discovery of N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide (LSN 3213128), a Potent and Selective Nonclassical Antifolate Aminoimidazole-4-carboxamide Ribonucleotide Formyltransferase (AICARFT) Inhibitor Effective at Tumor Suppression in a Cancer Xenograft Model.
J. Med. Chem., 60, 2017
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6R0T
 | | Getah virus macro domain in complex with ADPr in open conformation | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Non-structural polyprotein, ... | | Authors: | Ferreira Ramos, A.S, Sulzenbacher, G, Coutard, B. | | Deposit date: | 2019-03-13 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Snapshots of ADP-ribose bound to Getah virus macro domain reveal an intriguing choreography.
Sci Rep, 10, 2020
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8ROU
 | | Human Carbonic Anhydrase II in complex with biguanide derivative inhibitor 1-carbamimidamido-N-[(4 sulfamoylphenyl)methyl]methanimidamide | | Descriptor: | 1-carbamimidoyl-3-[(4-sulfamoylphenyl)methyl]guanidine, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Carbonic anhydrase 2, ... | | Authors: | Baroni, C, Ferraroni, M. | | Deposit date: | 2024-01-12 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Human Carbonic Anhydrase II in complex with biguanide derivative inhibitor 1-carbamimidamido-N-[(4 sulfamoylphenyl)methyl]methanimidamide
To Be Published
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6TYP
 | | KEAP1 Kelch domain in complex with Compound 2 | | Descriptor: | (3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, FORMIC ACID, Kelch-like ECH-associated protein 1 | | Authors: | Marcotte, D.J. | | Deposit date: | 2019-08-09 | | Release date: | 2020-01-15 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators.
Bioorg.Med.Chem.Lett., 30, 2020
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5YSW
 | | Crystal Structure Analysis of Rif16 in complex with R-L | | Descriptor: | (2S,12E,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl hydroxyacetate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Li, F.W, Qi, F.F, Xiao, Y.L, Zhao, G.P, Li, S.Y. | | Deposit date: | 2017-11-15 | | Release date: | 2018-07-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Deciphering the late steps of rifamycin biosynthesis.
Nat Commun, 9, 2018
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6QUW
 | | Crystal Structure of KRAS-G12D in Complex with Natural Product-Like Compound 9b | | Descriptor: | (3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{H}-pyrrolo[2,3-b]indole, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Fischer, G, Kessler, D, Muellauer, B, Wolkerstorfer, B. | | Deposit date: | 2019-02-28 | | Release date: | 2019-07-31 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.242 Å) | | Cite: | KRAS Binders Hidden in Nature.
Chemistry, 25, 2019
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6R0R
 | | Getah virus macro domain in complex with ADPr covalently bond to Cys34 | | Descriptor: | 1,2-ETHANEDIOL, Non-structural polyprotein, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate | | Authors: | Ferreira Ramos, A.S, Sulzenbacher, G, Coutard, B. | | Deposit date: | 2019-03-13 | | Release date: | 2020-04-01 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Snapshots of ADP-ribose bound to Getah virus macro domain reveal an intriguing choreography.
Sci Rep, 10, 2020
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6QXS
 | | Crystal structure of Enteroccocus faecalis thymidylate synthase (EfTS) in complex with FdUMP | | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, SULFATE ION, ... | | Authors: | Pozzi, C, Mangani, M. | | Deposit date: | 2019-03-07 | | Release date: | 2019-04-10 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Structural Comparison ofEnterococcus faecalisand Human Thymidylate Synthase Complexes with the Substrate dUMP and Its Analogue FdUMP Provides Hints about Enzyme Conformational Variabilities.
Molecules, 24, 2019
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5KA3
 | | Protein Tyrosine Phosphatase 1B YAYA (Y152A, Y153A) mutant in complex with TCS401, closed state | | Descriptor: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Choy, M.S, Peti, W, Page, R. | | Deposit date: | 2016-06-01 | | Release date: | 2017-03-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.141 Å) | | Cite: | Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery.
Mol. Cell, 65, 2017
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5KAH
 | | Crystal structure of a dioxygenase in the Crotonase superfamily in P21, V425T mutant | | Descriptor: | (3,5-dihydroxyphenyl)acetyl-CoA 1,2-dioxygenase, [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2-{[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOPROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE | | Authors: | Li, K, Fielding, E.N, Condurso, H.L, Bruner, S.D. | | Deposit date: | 2016-06-01 | | Release date: | 2017-06-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.779 Å) | | Cite: | Probing the structural basis of oxygen binding in a cofactor-independent dioxygenase.
Acta Crystallogr D Struct Biol, 73, 2017
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6PMW
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(4-(Aminomethyl)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[4-(aminomethyl)phenyl]-4-methylquinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-02 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.748 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6PN8
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(oxazol-4-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(1,3-oxazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-02 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.838 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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8F2Z
 | | LSD1-CoREST in complex with AW2, short soaking | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-([1,1'-biphenyl]-4-yl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2022-11-09 | | Release date: | 2024-06-12 | | Last modified: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Covalent adduct Grob fragmentation underlies LSD1 demethylase-specific inhibitor mechanism of action and resistance.
Nat Commun, 16, 2025
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