4M1O
 
 | | Crystal Structure of small molecule vinylsulfonamide 7 covalently bound to K-Ras G12C | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethanesulfonamide | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-08-03 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.571 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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6E6M
 | | Crystal structure of human cellular retinol-binding protein 1 in complex with cannabidiorcin (CBDO) | | Descriptor: | (1'R,2'R)-4,5'-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol, Retinol-binding protein 1 | | Authors: | Silvaroli, J.A, Horwitz, S, Banerjee, S, Kiser, P.D, Golczak, M. | | Deposit date: | 2018-07-25 | | Release date: | 2019-02-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Acs Chem.Biol., 14, 2019
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7N86
 | | Crystal Structure of Human Protocadherin-24 EC1-2 Form II | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Modak, D, Gray, M.E, Sotomayor, M. | | Deposit date: | 2021-06-13 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.175 Å) | | Cite: | Heterophilic and homophilic cadherin interactions in intestinal intermicrovillar links are species dependent.
Plos Biol., 19, 2021
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7N3U
 | | Crystal structure of human WEE1 kinase domain in complex with ZN-c3 | | Descriptor: | 1-[(7R)-7-ethyl-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, Wee1-like protein kinase | | Authors: | Lee, C.C. | | Deposit date: | 2021-06-02 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of ZN-c3, a Highly Potent and Selective Wee1 Inhibitor Undergoing Evaluation in Clinical Trials for the Treatment of Cancer.
J.Med.Chem., 64, 2021
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6EIM
 | | Human STK10 bound to GW683134A | | Descriptor: | 1,2-ETHANEDIOL, Serine/threonine-protein kinase 10, ~{N}-[5-[4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1~{H}-benzimidazol-2-yl]furan-2-carboxamide | | Authors: | Sorrell, F.J, Berger, B.-T, Salah, E, von Delft, F, Bountra, C, Arrowsmith, C, Edwards, A.M, Knapp, S, Elkins, J.M. | | Deposit date: | 2017-09-19 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Human STK10 bound to GW683134
To Be Published
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4M5S
 | | Human alphaB crystallin core domain in complex with C-terminal peptide | | Descriptor: | Alpha-crystallin B chain, SUCCINIC ACID | | Authors: | Laganowsky, A, Cascio, D, Sawaya, M.R, Eisenberg, D. | | Deposit date: | 2013-08-08 | | Release date: | 2014-04-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | The structured core domain of alpha B-crystallin can prevent amyloid fibrillation and associated toxicity.
Proc.Natl.Acad.Sci.USA, 111, 2014
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6E6F
 | | KRAS G13D bound to GppNHp (K13GNP) | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Johnson, C.W, Mattos, C. | | Deposit date: | 2018-07-24 | | Release date: | 2019-07-31 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.401 Å) | | Cite: | Isoform-Specific Destabilization of the Active Site Reveals a Molecular Mechanism of Intrinsic Activation of KRas G13D.
Cell Rep, 28, 2019
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6E6G
 | | KRAS G13D bound to GDP (K13GDP) | | Descriptor: | CALCIUM ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Johnson, C.W, Mattos, C. | | Deposit date: | 2018-07-24 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Isoform-Specific Destabilization of the Active Site Reveals a Molecular Mechanism of Intrinsic Activation of KRas G13D.
Cell Rep, 28, 2019
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7N6T
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6E7M
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6ELD
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7N7X
 | | Crystal structure of BCX7353(ORLADEYO) in complex with human plasma kallikrein serine protease domain at 2.1 angstrom resolution | | Descriptor: | Orladeyo, PHOSPHATE ION, Plasma kallikrein light chain | | Authors: | Krishnan, R, Yarlagadda, B.S, Kotian, P, Polach, K.J, Zhang, W. | | Deposit date: | 2021-06-11 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.097 Å) | | Cite: | Berotralstat (BCX7353): Structure-Guided Design of a Potent, Selective, and Oral Plasma Kallikrein Inhibitor to Prevent Attacks of Hereditary Angioedema (HAE).
J.Med.Chem., 64, 2021
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7N6V
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4M9V
 | | Zfp57 mutant (E182Q) in complex with 5-carboxylcytosine DNA | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Liu, Y, Olanrewaju, Y.O, Zhang, X, Cheng, X. | | Deposit date: | 2013-08-15 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.969 Å) | | Cite: | DNA recognition of 5-carboxylcytosine by a zfp57 mutant at an atomic resolution of 0.97 angstrom.
Biochemistry, 52, 2013
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6ENP
 | | Atomic resolution structure of human RNase 6 in the presence of phosphate anions in P21 space group. | | Descriptor: | CHLORIDE ION, PHOSPHATE ION, Ribonuclease K6, ... | | Authors: | Prats-Ejarque, G, Moussaoui, M, Boix, E. | | Deposit date: | 2017-10-05 | | Release date: | 2018-10-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.042 Å) | | Cite: | Characterization of an RNase with two catalytic centers. Human RNase6 catalytic and phosphate-binding site arrangement favors the endonuclease cleavage of polymeric substrates.
Biochim Biophys Acta Gen Subj, 1863, 2019
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7N6X
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4LXA
 | | Crystal Structure of Human Beta Secretase in Complex with Compound 11a | | Descriptor: | (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2013-07-29 | | Release date: | 2013-08-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides.
Bioorg.Med.Chem.Lett., 23, 2013
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6EOB
 | | Crystal structure of AMPylated GRP78 in apo form (Crystal form 1) | | Descriptor: | 78 kDa glucose-regulated protein, PHOSPHATE ION | | Authors: | Yan, Y, Preissler, S, Ron, D, Read, R.J. | | Deposit date: | 2017-10-09 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | AMPylation targets the rate-limiting step of BiP's ATPase cycle for its functional inactivation.
Elife, 6, 2017
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4M21
 | | Crystal Structure of small molecule acrylamide 11 covalently bound to K-Ras G12C | | Descriptor: | 1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one, GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-08-05 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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7N4N
 | | BACE-2 in complex with ligand 36 | | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 2, N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2021-06-04 | | Release date: | 2021-10-06 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
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6ERW
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and Fasudil | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2017-10-19 | | Release date: | 2018-10-31 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
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6ES3
 | | Structure of CDX2-DNA(TCG) | | Descriptor: | DNA (5'-D(P*GP*GP*AP*GP*GP*TP*CP*GP*TP*AP*AP*AP*AP*CP*AP*CP*AP*A)-3'), DNA (5'-D(P*TP*TP*GP*TP*GP*TP*TP*TP*TP*AP*CP*GP*AP*CP*CP*TP*CP*C)-3'), Homeobox protein CDX-2 | | Authors: | Morgunova, E, Yin, Y, Jolma, A, Popov, A, Taipale, J. | | Deposit date: | 2017-10-19 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Two distinct DNA sequences recognized by transcription factors represent enthalpy and entropy optima.
Elife, 7, 2018
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7N66
 | | BACE-1 in complex with ligand 12 | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2021-06-07 | | Release date: | 2021-10-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
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6ESA
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and AMP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE MONOPHOSPHATE, beta-D-ribopyranose, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2017-10-19 | | Release date: | 2018-10-31 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.307 Å) | | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
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7EGN
 | | Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine | | Descriptor: | (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ... | | Authors: | Jiang, Y, Dong, S, Feng, Y, Cong, Z. | | Deposit date: | 2021-03-24 | | Release date: | 2021-08-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | H-Bonding Networks Dictate the Molecular Mechanism of H2O2 Activation by P450
Acs Catalysis, 11, 2021
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