6OXQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oxq by Molmil](/molmil-images/mine/6oxq) | HIV-1 Protease NL4-3 WT in Complex with UMass8 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-hydroxypropyl}carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
|
|
6OXV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oxv by Molmil](/molmil-images/mine/6oxv) | HIV-1 Protease NL4-3 WT in Complex with LR-85 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.991 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
|
|
6OXY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oxy by Molmil](/molmil-images/mine/6oxy) | HIV-1 Protease NL4-3 WT in Complex with LR2-19 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
|
|
4UAX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4uax by Molmil](/molmil-images/mine/4uax) | |
6OYR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oyr by Molmil](/molmil-images/mine/6oyr) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-002 | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | Authors: | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2019-05-15 | Release date: | 2020-05-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
|
|
6P0P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6p0p by Molmil](/molmil-images/mine/6p0p) | Human beta-tryptase co-crystal structure with 5-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}-2-(3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}-[1,1'-biphenyl]-3-yl)-2-hydroxy-2H-1,3,2-benzodioxaborol-2-uide | Descriptor: | (3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappaO)phenyl]methanonato(2-)hydroxyborate(1-), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SULFATE ION, ... | Authors: | Giardina, S.F, Pingle, M.R, Werner, D.S, Feinberg, P.B, Foreman, K.W, Bergstrom, D.E, Arnold, L.D, Barany, F. | Deposit date: | 2019-05-17 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Novel, Self-Assembling Dimeric Inhibitors of Human beta Tryptase. J.Med.Chem., 63, 2020
|
|
4TY1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ty1 by Molmil](/molmil-images/mine/4ty1) | |
4TVE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4tve by Molmil](/molmil-images/mine/4tve) | |
4TVG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4tvg by Molmil](/molmil-images/mine/4tvg) | HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment AK-2097 in the outside/top of flap | Descriptor: | 3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid, GLYCEROL, HIV Protease, ... | Authors: | Tiefenbrunn, T, Kislukhin, A, Finn, M.G, Stout, C.D. | Deposit date: | 2014-06-26 | Release date: | 2014-09-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease. J.Phys.Chem.B, 119, 2015
|
|
4UG2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ug2 by Molmil](/molmil-images/mine/4ug2) | Thermostabilised HUMAN A2a Receptor with CGS21680 bound | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-[P-(2-CARBOXYETHYL)PHENYLETHYL-AMINO]-5'-N-ETHYLCARBOXAMIDO ADENOSINE, THERMOSTABILISED HUMAN A2A RECEPTOR | Authors: | Lebon, G, Edwards, P.C, Leslie, A.G.W, Tate, C.G. | Deposit date: | 2015-03-21 | Release date: | 2015-04-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Molecular Determinants of Cgs21680 Binding to the Human Adenosine A2A Receptor. Mol.Pharmacol., 87, 2015
|
|
4UNH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4unh by Molmil](/molmil-images/mine/4unh) | Human insulin B26Gly mutant crystal structure | Descriptor: | INSULIN A CHAIN, INSULIN B CHAIN, SULFATE ION | Authors: | Zakova, L, Klevtikova, E, Lepsik, M, Collinsova, M, Watson, C.J, Turkenburg, J.P, Jiracek, J, Brzozowski, A.M. | Deposit date: | 2014-05-28 | Release date: | 2014-10-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Human Insulin Analogues Modified at the B26 Site Reveal a Hormone Conformation that is Undetected in the Receptor Complex Acta Crystallogr.,Sect.D, 70, 2014
|
|
4UJ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4uj1 by Molmil](/molmil-images/mine/4uj1) | Protein Kinase A in complex with an Inhibitor | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | Authors: | Alam, K.A, Engh, R.A. | Deposit date: | 2015-04-07 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.768 Å) | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic. Chemistry, 22, 2016
|
|
4U3Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4u3z by Molmil](/molmil-images/mine/4u3z) | APO MAP4K4 T181E Phosphomimetic Mutant | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase kinase kinase kinase 4, SODIUM ION | Authors: | Harris, S.F, Wu, P, Coons, M. | Deposit date: | 2014-07-23 | Release date: | 2016-01-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structural Plasticity and Kinase Activation in a Cohort of MAP4K4 Structures to be published
|
|
4U43
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4u43 by Molmil](/molmil-images/mine/4u43) | MAP4K4 in complex with inhibitor (compound 6) | Descriptor: | Mitogen-activated protein kinase kinase kinase kinase 4, N-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine | Authors: | Harris, S.F, Wu, P, Coons, M. | Deposit date: | 2014-07-23 | Release date: | 2014-09-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
|
|
4U40
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4u40 by Molmil](/molmil-images/mine/4u40) | |
4U42
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4u42 by Molmil](/molmil-images/mine/4u42) | MAP4K4 T181E Mutant Bound to inhibitor compound 1 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-[(3S)-3-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-4-amine, MAGNESIUM ION, ... | Authors: | Harris, S.F, Wu, P, Coons, M. | Deposit date: | 2014-07-23 | Release date: | 2016-01-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.504 Å) | Cite: | Structural Plasticity and Kinase Activation in a Cohort of MAP4K4 Structures to be published
|
|
4U4I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4u4i by Molmil](/molmil-images/mine/4u4i) | Megavirus chilensis superoxide dismutase | Descriptor: | Cu/Zn superoxide dismutase | Authors: | Lartigue, A, Claverie, J.-M, Burlat, B, Coutard, B, Abergel, C. | Deposit date: | 2014-07-23 | Release date: | 2014-11-05 | Last modified: | 2014-12-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The megavirus chilensis cu,zn-superoxide dismutase: the first viral structure of a typical cellular copper chaperone-independent hyperstable dimeric enzyme. J.Virol., 89, 2015
|
|
4U7Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4u7z by Molmil](/molmil-images/mine/4u7z) | Mitogen-Activated Protein Kinase Kinase (MEK1) bound to G805 | Descriptor: | 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Robarge, K.D, Ultsch, M.H, Wiesmann, C. | Deposit date: | 2014-07-31 | Release date: | 2014-09-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.805 Å) | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479. Bioorg.Med.Chem.Lett., 24, 2014
|
|
4U3X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4u3x by Molmil](/molmil-images/mine/4u3x) | Structure of a human VH antibody domain binding to the cleft of hen egg lysozyme | Descriptor: | 1,2-ETHANEDIOL, Human VH domain antibody, Lysozyme C | Authors: | Rouet, R, Langley, D.B, Christ, D. | Deposit date: | 2014-07-23 | Release date: | 2015-03-11 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Fully Human VH Single Domains That Rival the Stability and Cleft Recognition of Camelid Antibodies J.Biol.Chem., 290, 2015
|
|
4U80
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4u80 by Molmil](/molmil-images/mine/4u80) | MEK 1 kinase bound to G799 | Descriptor: | 3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Ultsch, M.H, Robarge, K.D, Weismann, C. | Deposit date: | 2014-07-31 | Release date: | 2014-09-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479. Bioorg.Med.Chem.Lett., 24, 2014
|
|
4TWC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4twc by Molmil](/molmil-images/mine/4twc) | 2-Benzamido-N-(1H-benzo[d]imidazol-2-yl)thiazole-4- carboxamide derivatives as potent inhibitors of CK1d/e | Descriptor: | 2-{[2-(trifluoromethoxy)benzoyl]amino}-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide, Casein kinase I isoform delta, DIMETHYL SULFOXIDE, ... | Authors: | Bischof, J, Leban, L, Zaja, M, Grothey, A, Radunsky, B, Othersen, O, Strobl, S, Vitt, D, Knippschild, U. | Deposit date: | 2014-06-30 | Release date: | 2014-10-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 2-Benzamido-N-(1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide derivatives as potent inhibitors of CK1d/e. Amino Acids, 43, 2012
|
|
4TWU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4twu by Molmil](/molmil-images/mine/4twu) | |
4TZI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4tzi by Molmil](/molmil-images/mine/4tzi) | Structure of unliganded Lyn SH2 domain | Descriptor: | Tyrosine-protein kinase Lyn | Authors: | Wybenga-Groot, L.E. | Deposit date: | 2014-07-10 | Release date: | 2015-01-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Tyrosine Phosphorylation of the Lyn Src Homology 2 (SH2) Domain Modulates Its Binding Affinity and Specificity. Mol.Cell Proteomics, 14, 2015
|
|
4U02
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4u02 by Molmil](/molmil-images/mine/4u02) | Crystal structure of apo-TTHA1159 | Descriptor: | Amino acid ABC transporter, ATP-binding protein, SULFATE ION | Authors: | Karthiga Devi, S, Chichili, V.P.R, Velmurugan, D, Sivaraman, J. | Deposit date: | 2014-07-11 | Release date: | 2015-05-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.399 Å) | Cite: | Structural basis for the hydrolysis of ATP by a nucleotide binding subunit of an amino acid ABC transporter from Thermus thermophilus J.Struct.Biol., 190, 2015
|
|
4TUN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4tun by Molmil](/molmil-images/mine/4tun) | |