8TDP
 
 | | Time-resolved SFX-XFEL crystal structure of CYP121 bound with cYY reacted with peracetic acid for 200 milliseconds | | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, HYDROGEN PEROXIDE, Mycocyclosin synthase, ... | | Authors: | Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A. | | Deposit date: | 2023-07-04 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121.
J.Am.Chem.Soc., 145, 2023
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6DAG
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2018-05-01 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4.
Biochemistry, 58, 2019
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4M5T
 | | Disulfide trapped human alphaB crystallin core domain in complex with C-terminal peptide | | Descriptor: | Alpha-crystallin B chain, SULFATE ION | | Authors: | Laganowsky, A, Cascio, D, Hochberg, G, Sawaya, M.R, Benesch, J.L.P, Robinson, C.V, Eisenberg, D. | | Deposit date: | 2013-08-08 | | Release date: | 2014-04-09 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (2 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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4X2G
 | | Selection of fragments for kinase inhibitor design: decoration is key | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one, SULFATE ION, ... | | Authors: | Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D. | | Deposit date: | 2014-11-26 | | Release date: | 2015-08-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
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4X30
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4MC9
 | | HIV protease in complex with AA74 | | Descriptor: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Ganguly, A.K, Alluri, S.S, Wang, C, Antropow, A, White, A, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C. | | Deposit date: | 2013-08-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014
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4X43
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6QNB
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6QXK
 | | Human PIM1 bound to OX0999 | | Descriptor: | 2-[(1-methylpiperidin-4-yl)methylamino]-5-[[2-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-4-yl]methyl]-1,3-thiazol-4-one, Pimtide, Serine/threonine-protein kinase pim-1 | | Authors: | Alexander, L.T, Elkins, J.M, Russell, A, Bountra, C, Edwards, A.M, Knapp, S. | | Deposit date: | 2019-03-07 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | PIM1 bound to OX0999
To Be Published
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6DGX
 | | Crystal structure of HIV-1 Protease NL4-3 WT in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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6QPD
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6DH6
 | | Crystal structure of HIV-1 Protease NL4-3 I50V Mutant in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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4X6P
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4X7H
 | | Co-crystal Structure of PERK bound to N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide inhibitor | | Descriptor: | Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide, SULFATE ION | | Authors: | Shaffer, P.L, Bellon, S.F, Long, A.M, Chen, H. | | Deposit date: | 2014-12-09 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 58, 2015
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6QRI
 | | Structure of rabbit G-actin in complex with chivosazole A | | Descriptor: | (2~{R},3~{R},5~{S},6~{E},8~{E},10~{Z},12~{S},13~{R},16~{Z},18~{E},20~{Z},22~{E},24~{R},25~{S},26~{E},28~{Z})-13-[(2~{S},3~{S},5~{S})-3,5-bis(oxidanyl)hexan-2-yl]-25-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramethyl-5-oxidanyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | | Authors: | Schneider, S, Wang, S, Zahler, S. | | Deposit date: | 2019-02-19 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Chivosazole A Modulates Protein-Protein Interactions of Actin.
J.Nat.Prod., 82, 2019
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4X7L
 | | Co-crystal Structure of PERK bound to 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor | | Descriptor: | 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one, Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, GLYCEROL, ... | | Authors: | Shaffer, P.L, Long, A.M, Chen, H. | | Deposit date: | 2014-12-09 | | Release date: | 2015-01-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 58, 2015
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4X1R
 | | The crystal structure of mupain-1-12 in complex with murinised human uPA at pH7.4 | | Descriptor: | 1-phenylguanidine, Urokinase-type plasminogen activator, mupain-1-12 | | Authors: | Jiang, L, Zhao, B, Xu, P, Andreasen, P, Huang, M. | | Deposit date: | 2014-11-25 | | Release date: | 2015-03-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A cyclic peptidic serine protease inhibitor: increasing affinity by increasing peptide flexibility.
Plos One, 9, 2014
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4LT0
 | | HEWL co-crystallized with Carboplatin in non-NaCl conditions: crystal 1 processed using the EVAL software package | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, Lysozyme C, ... | | Authors: | Tanley, S.W.M, Diederichs, K, Kroon-Batenburg, L.M.J, Schreurs, A.M.M, Helliwell, J.R. | | Deposit date: | 2013-07-23 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Carboplatin binding to histidine.
Acta Crystallogr.,Sect.F, 70, 2014
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4MBN
 | | REFINEMENT OF MYOGLOBIN AND CYTOCHROME C | | Descriptor: | MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Takano, T. | | Deposit date: | 1988-01-14 | | Release date: | 1989-07-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Refinement of Myoglobin and Cytochrome C
Methods and Applications in Crystallographic Computing, 1984
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6QU2
 | | Crystal structure of DYRK1A complexed with FC162 inhibitor | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 8-cyclopropyl-2-pyridin-3-yl-[1,3]thiazolo[5,4-f]quinazolin-9-one, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Besson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-02-26 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of DYRK1A complexed with FC162 inhibitor
To Be Published
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7QWK
 | | GCN2 (EIF2ALPHA KINASE 4, E2AK4) IN COMPLEX WITH COMPOUND 2 | | Descriptor: | (2~{S})-~{N}-[(1~{S})-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide, DIMETHYL SULFOXIDE, eIF-2-alpha kinase GCN2 | | Authors: | Maia de Oliveira, T. | | Deposit date: | 2022-01-25 | | Release date: | 2022-05-04 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The structure of human GCN2 reveals a parallel, back-to-back kinase dimer with a plastic DFG activation loop motif.
Biochem.J., 477, 2020
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6DV5
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4LXO
 | | Crystal structure of 9,10Fn3-elegantin chimera | | Descriptor: | CALCIUM ION, Fibronectin | | Authors: | Chang, Y.S, Shiu, J.H, Chuang, W.J. | | Deposit date: | 2013-07-30 | | Release date: | 2014-08-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Design, Structure Determination, and Biological Evaluation of Potent Integrin Alpha5beta1-Specific Antagonist Using the Ninth and Tenth Module of Fibronectin Type III Domain
To be Published
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4LZI
 | | Characterization of Solanum tuberosum Multicystatin and Significance of Core Domains | | Descriptor: | Multicystatin | | Authors: | Nissen, M.S, Kumar, G.N, Green, A.R, Knowles, N.R, Kang, C. | | Deposit date: | 2013-07-31 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Characterization of Solanum tuberosum Multicystatin and the Significance of Core Domains.
Plant Cell, 25, 2013
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4X0M
 | | Selection of fragments for kinase inhibitor design: decoration is key | | Descriptor: | 4-aminopyrido[2,3-d]pyrimidin-5(8H)-one, SULFATE ION, TGF-beta receptor type-1 | | Authors: | Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D. | | Deposit date: | 2014-11-21 | | Release date: | 2014-12-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
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