5WZW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wzw by Molmil](/molmil-images/mine/5wzw) | Crystal structure of human secreted phospholipase A2 group IIE with LY311727 | Descriptor: | (3-{[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-1H-indol-5-yl]oxy}propyl)phosphonic acid, CALCIUM ION, CHLORIDE ION, ... | Authors: | Hou, S, Xu, J, Xu, T, Liu, J. | Deposit date: | 2017-01-18 | Release date: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis for functional selectivity and ligand recognition revealed by crystal structures of human secreted phospholipase A2 group IIE Sci Rep, 7, 2017
|
|
6CF0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cf0 by Molmil](/molmil-images/mine/6cf0) | Sperm Whale Myoglobin H64V Mutant with Nitrite | Descriptor: | GLYCEROL, Myoglobin, NITRITE ION, ... | Authors: | Powell, S.M, Wang, B, Thomas, L.M, Richter-Addo, G.B. | Deposit date: | 2018-02-13 | Release date: | 2018-05-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Nitrosyl Myoglobins and Their Nitrite Precursors: Crystal Structural and Quantum Mechanics and Molecular Mechanics Theoretical Investigations of Preferred Fe -NO Ligand Orientations in Myoglobin Distal Pockets. Biochemistry, 57, 2018
|
|
6CN9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cn9 by Molmil](/molmil-images/mine/6cn9) | Crystal structure of the Kinase domain of WNK1 | Descriptor: | GLYCEROL, SULFATE ION, Serine/threonine-protein kinase WNK1 | Authors: | Akella, R, Goldsmith, E.J. | Deposit date: | 2018-03-07 | Release date: | 2019-03-27 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of the kinase domain of WNK1, a kinase that causes a hereditary form of hypertension. Structure, 12, 2004
|
|
5ZAH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5zah by Molmil](/molmil-images/mine/5zah) | uPA-BB2-30F | Descriptor: | 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide, Urokinase-type plasminogen activator chain B | Authors: | Buckley, B.J, Jiang, L.G, Huang, M.D, Kelso, M.J, Ranson, M. | Deposit date: | 2018-02-07 | Release date: | 2018-12-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | 6-Substituted Hexamethylene Amiloride (HMA) Derivatives as Potent and Selective Inhibitors of the Human Urokinase Plasminogen Activator for Use in Cancer. J. Med. Chem., 61, 2018
|
|
6KHF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6khf by Molmil](/molmil-images/mine/6khf) | Crystal structure of CLK3 in complex with CX-4945 | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Dual specificity protein kinase CLK3 | Authors: | Lee, J.Y, Yun, J.S, Jin, H, Chang, J.H. | Deposit date: | 2019-07-15 | Release date: | 2019-10-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.598 Å) | Cite: | Structural Basis for the Selective Inhibition of Cdc2-Like Kinases by CX-4945. Biomed Res Int, 2019, 2019
|
|
5ZFH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5zfh by Molmil](/molmil-images/mine/5zfh) | Mouse Kallikrein 7 | Descriptor: | Kallikrein-7 | Authors: | Sugawara, H. | Deposit date: | 2018-03-06 | Release date: | 2018-06-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structure-based drug design to overcome species differences in kallikrein 7 inhibition of 1,3,6-trisubstituted 1,4-diazepan-7-ones. Bioorg. Med. Chem., 26, 2018
|
|
6CNH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cnh by Molmil](/molmil-images/mine/6cnh) | Human PRPF4B in complex with Rebastinib | Descriptor: | 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide, SULFATE ION, Serine/threonine-protein kinase PRP4 homolog | Authors: | Godoi, P.H.C, Santiago, A.S, Ramos, P.Z, Fala, A.M, Salmazo, A.P.T, Counago, R.M, Righetto, G.L, Silva, P.N.B, Gileadi, O, Guimaraes, C.R.W, Massirer, K.B, Arruda, P, Elkins, J.M, Edwards, A.M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-03-08 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of the human PRPF4B in complex with Rebastinib To be Published
|
|
5X17
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5x17 by Molmil](/molmil-images/mine/5x17) | Crystal structure of murine CK1d in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Casein kinase I isoform delta, SULFATE ION | Authors: | Kikuchi, M, Shinohara, Y, Ueda, H.R, Umehara, T. | Deposit date: | 2017-01-25 | Release date: | 2017-10-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Temperature-Sensitive Substrate and Product Binding Underlie Temperature-Compensated Phosphorylation in the Clock Mol. Cell, 67, 2017
|
|
4OEI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4oei by Molmil](/molmil-images/mine/4oei) | Crystal structure of plant lectin from Cicer arietinum at 2.6 angstrom resolution | Descriptor: | Lectin, MAGNESIUM ION, SULFATE ION | Authors: | Kumar, S, Dube, D, Bhushan, A, Dey, S, Sharma, S, Singh, T.P. | Deposit date: | 2014-01-13 | Release date: | 2014-02-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of plant lectin from Cicer arietinum at
2.6 angstrom resolution TO BE PUBLISHED
|
|
6CG6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cg6 by Molmil](/molmil-images/mine/6cg6) | mouse cadherin-10 EC1-2 adhesive fragment | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Cadherin-10, ... | Authors: | Brasch, J, Harrison, O.J, Shapiro, L. | Deposit date: | 2018-02-19 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.707 Å) | Cite: | Homophilic and Heterophilic Interactions of Type II Cadherins Identify Specificity Groups Underlying Cell-Adhesive Behavior. Cell Rep, 23, 2018
|
|
4OFF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4off by Molmil](/molmil-images/mine/4off) | |
4OFG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ofg by Molmil](/molmil-images/mine/4ofg) | Co-crystal structure of carboxy cGMP binding domain of Plasmodium falciparum PKG with cGMP | Descriptor: | CGMP-dependent protein kinase, CYCLIC GUANOSINE MONOPHOSPHATE, ETHANOL, ... | Authors: | Kim, J.J, Sanabria figueroa, E, Kim, C. | Deposit date: | 2014-01-14 | Release date: | 2015-01-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structures of the Carboxyl cGMP Binding Domain of the Plasmodium falciparum cGMP-dependent Protein Kinase Reveal a Novel Capping Triad Crucial for Merozoite Egress. Plos Pathog., 11, 2015
|
|
5X23
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5x23 by Molmil](/molmil-images/mine/5x23) | Crystal structure of CYP2C9 genetic variant A477T (*30) in complex with multiple losartan molecules | Descriptor: | Cytochrome P450 2C9, PHOSPHATE ION, POTASSIUM ION, ... | Authors: | Maekawa, K, Adachi, M, Shah, M.B. | Deposit date: | 2017-01-30 | Release date: | 2017-10-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Basis of Single-Nucleotide Polymorphisms in Cytochrome P450 2C9 Biochemistry, 56, 2017
|
|
6CGU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cgu by Molmil](/molmil-images/mine/6cgu) | mouse cadherin-6 EC1-2 adhesive fragment | Descriptor: | CALCIUM ION, Cadherin-6 | Authors: | Brasch, J, Harrison, O.J, Shapiro, L. | Deposit date: | 2018-02-20 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Homophilic and Heterophilic Interactions of Type II Cadherins Identify Specificity Groups Underlying Cell-Adhesive Behavior. Cell Rep, 23, 2018
|
|
5WJG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wjg by Molmil](/molmil-images/mine/5wjg) | Using sound pulses to solve the crystal harvesting bottleneck | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, L(+)-TARTARIC ACID, ... | Authors: | Soares, A.S, Brennan, H.M, McCarthy, L, Leroy, L. | Deposit date: | 2017-07-22 | Release date: | 2017-08-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Using sound pulses to solve the crystal-harvesting bottleneck. Acta Crystallogr D Struct Biol, 74, 2018
|
|
6CPE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cpe by Molmil](/molmil-images/mine/6cpe) | Structure of apo, dephosphorylated Aurora A (122-403) in an active conformation | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, Aurora kinase A | Authors: | Otten, R, Kutter, S, Buosi, V, Padua, R.A.P, Kern, D. | Deposit date: | 2018-03-13 | Release date: | 2018-06-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Dynamics of human protein kinase Aurora A linked to drug selectivity. Elife, 7, 2018
|
|
4OKF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4okf by Molmil](/molmil-images/mine/4okf) | RNase S in complex with an artificial peptide | Descriptor: | CHLORIDE ION, Ribonuclease pancreatic, SULFATE ION | Authors: | Genz, M, Strater, N. | Deposit date: | 2014-01-22 | Release date: | 2015-03-04 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | X-ray structure of a RNase S variant in complex with an artificial peptide To be Published
|
|
5ZA9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5za9 by Molmil](/molmil-images/mine/5za9) | uPA-BB2-50F | Descriptor: | 3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide, Urokinase-type plasminogen activator chain B | Authors: | Buckley, B.J, Jiang, L.G, Huang, M.D, Kelso, M.J, Ranson, M. | Deposit date: | 2018-02-07 | Release date: | 2018-12-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | 6-Substituted Hexamethylene Amiloride (HMA) Derivatives as Potent and Selective Inhibitors of the Human Urokinase Plasminogen Activator for Use in Cancer. J. Med. Chem., 61, 2018
|
|
6CQH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cqh by Molmil](/molmil-images/mine/6cqh) | Crystal Structure of the Human vaccinia-related kinase bound to a N-propynyl-N-ethyl-dihydropteridine inhibitor | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, ACETATE ION, CHLORIDE ION, ... | Authors: | dos Reis, C.V, de Souza, G.P, Counago, R.M, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-03-15 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N-propynyl-N-ethyl-dihydropteridine inhibitor To Be Published
|
|
6MBU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mbu by Molmil](/molmil-images/mine/6mbu) | Crystal structure of wild-type KRAS (1-169) bound to GDP and Mg (Space group P3) | Descriptor: | GLYCEROL, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Dharmaiah, S, Tran, T.H, Yan, W, Simanshu, D.K. | Deposit date: | 2018-08-30 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structures of N-terminally processed KRAS provide insight into the role of N-acetylation. Sci Rep, 9, 2019
|
|
6CIR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cir by Molmil](/molmil-images/mine/6cir) | Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 oxime | Descriptor: | 6-oxime-17-(3-pyridyl)-androst-16-en-3-ol, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase | Authors: | Scott, E.E, Fehl, C. | Deposit date: | 2018-02-25 | Release date: | 2018-06-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.648 Å) | Cite: | Structure-Based Design of Inhibitors with Improved Selectivity for Steroidogenic Cytochrome P450 17A1 over Cytochrome P450 21A2. J. Med. Chem., 61, 2018
|
|
6LYW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lyw by Molmil](/molmil-images/mine/6lyw) | Structural insight into the biological functions of Arabidopsis thaliana ACHT1 | Descriptor: | GLYCEROL, SULFATE ION, Thioredoxin-like 2-1, ... | Authors: | Wang, J.C, Pan, W.M, Wang, M.Z, Zhang, M. | Deposit date: | 2020-02-16 | Release date: | 2020-05-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural insight into the biological functions of Arabidopsis thaliana ACHT1. Int.J.Biol.Macromol., 158, 2020
|
|
4MX0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mx0 by Molmil](/molmil-images/mine/4mx0) | Shanghai N9-peramivir | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-CYCLOPENTANECARBOXYLIC ACID, CALCIUM ION, ... | Authors: | Wu, Y, Qi, J.X, Gao, F, Gao, G.F. | Deposit date: | 2013-09-25 | Release date: | 2013-11-20 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.101 Å) | Cite: | Characterization of two distinct neuraminidases from avian-origin human-infecting H7N9 influenza viruses Cell Res., 23, 2013
|
|
6CSD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6csd by Molmil](/molmil-images/mine/6csd) | V308E mutant of cytochrome P450 2D6 complexed with prinomastat | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Yang, Y.T, Fujita, K, Wang, P.F, Im, S.C, Pearl, N.M, Meagher, J, Stuckey, J, Waskell, L. | Deposit date: | 2018-03-20 | Release date: | 2019-03-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.391 Å) | Cite: | Characteristic conformational changes on the distal and proximal surfaces of cytochrome P450 2D6 in response to substrate binding To Be Published
|
|
6MCS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mcs by Molmil](/molmil-images/mine/6mcs) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-003 | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease | Authors: | Bulut, H, Hayashi, H, Hattori, S.I, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2018-09-02 | Release date: | 2019-04-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Halogen Bond Interactions of Novel HIV-1 Protease Inhibitors (PI) (GRL-001-15 and GRL-003-15) with the Flap of Protease Are Critical for Their Potent Activity against Wild-Type HIV-1 and Multi-PI-Resistant Variants. Antimicrob.Agents Chemother., 63, 2019
|
|