5NL6
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4DK5
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![BU of 4dk5 by Molmil](/molmil-images/mine/4dk5) | Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine inhibitor | Descriptor: | 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2012-02-03 | Release date: | 2012-05-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structure-based design of a novel series of potent, selective inhibitors of the class I phosphatidylinositol 3-kinases. J.Med.Chem., 55, 2012
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3S2A
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![BU of 3s2a by Molmil](/molmil-images/mine/3s2a) | Crystal structure of PI3K-gamma in complex with a quinoline inhibitor | Descriptor: | N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2011-05-16 | Release date: | 2011-06-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Phospshoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors: Discovery and Structure-Activity Relationships of a Series of Quinoline and Quinoxaline Derivatives. J.Med.Chem., 54, 2011
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7CBG
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![BU of 7cbg by Molmil](/molmil-images/mine/7cbg) | Crystal structure of threonyl-tRNA synthetase (ThrRS) from Salmonella enterica in complex with an inhibitor | Descriptor: | (2S,3R)-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-2-(methylamino)-3-oxidanyl-butanamide, Threonine--tRNA ligase, ZINC ION | Authors: | Guo, J, Chen, B, Zhou, H. | Deposit date: | 2020-06-12 | Release date: | 2020-10-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-guided optimization and mechanistic study of a class of quinazolinone-threonine hybrids as antibacterial ThrRS inhibitors. Eur.J.Med.Chem., 207, 2020
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7CBI
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![BU of 7cbi by Molmil](/molmil-images/mine/7cbi) | Crystal structure of threonyl-tRNA synthetase (ThrRS) from Salmonella enterica in complex with an inhibitor | Descriptor: | 1,2-ETHANEDIOL, 5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl (2~{S},3~{R})-2-azanyl-3-oxidanyl-butanoate, GLYCEROL, ... | Authors: | Guo, J, Chen, B, Zhou, H. | Deposit date: | 2020-06-12 | Release date: | 2020-10-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Structure-guided optimization and mechanistic study of a class of quinazolinone-threonine hybrids as antibacterial ThrRS inhibitors. Eur.J.Med.Chem., 207, 2020
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7CBH
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![BU of 7cbh by Molmil](/molmil-images/mine/7cbh) | Crystal structure of threonyl-tRNA synthetase (ThrRS) from Salmonella enterica in complex with an inhibitor | Descriptor: | Threonine--tRNA ligase, ZINC ION, [(E)-4-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)but-2-enyl] (2S,3R)-2-azanyl-3-oxidanyl-butanoate | Authors: | Guo, J, Chen, B, Zhou, H. | Deposit date: | 2020-06-12 | Release date: | 2020-10-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-guided optimization and mechanistic study of a class of quinazolinone-threonine hybrids as antibacterial ThrRS inhibitors. Eur.J.Med.Chem., 207, 2020
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6A2N
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![BU of 6a2n by Molmil](/molmil-images/mine/6a2n) | Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT2, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | Deposit date: | 2018-06-12 | Release date: | 2019-04-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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6A2L
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![BU of 6a2l by Molmil](/molmil-images/mine/6a2l) | Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT1, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | Deposit date: | 2018-06-12 | Release date: | 2019-04-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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5VTA
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![BU of 5vta by Molmil](/molmil-images/mine/5vta) | Co-Crystal Structure of DPPIV with a Chemibody Inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl}-N-(22-oxo-3,6,9,12,15,18-hexaoxa-21-azatricosan-1-yl)acetamide, ... | Authors: | Wang, Z, Johnstone, S, Cheng, A. | Deposit date: | 2017-05-16 | Release date: | 2018-05-09 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-guided Discovery of Dual-recognition Chemibodies. Sci Rep, 8, 2018
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6A2M
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![BU of 6a2m by Molmil](/molmil-images/mine/6a2m) | Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT2, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | Deposit date: | 2018-06-12 | Release date: | 2019-04-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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6A2O
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![BU of 6a2o by Molmil](/molmil-images/mine/6a2o) | Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT3, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine), Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | Deposit date: | 2018-06-12 | Release date: | 2019-04-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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6A2K
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![BU of 6a2k by Molmil](/molmil-images/mine/6a2k) | Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT1, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | Deposit date: | 2018-06-12 | Release date: | 2019-04-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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1X79
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![BU of 1x79 by Molmil](/molmil-images/mine/1x79) | Crystal structure of human GGA1 GAT domain complexed with the GAT-binding domain of Rabaptin5 | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ADP-ribosylation factor binding protein GGA1, Rab GTPase binding effector protein 1, ... | Authors: | Zhu, G, Zhang, X.C. | Deposit date: | 2004-08-13 | Release date: | 2004-10-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Crystal structure of human GGA1 GAT domain complexed with the GAT-binding domain of Rabaptin5. EMBO J., 23, 2004
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1MHQ
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![BU of 1mhq by Molmil](/molmil-images/mine/1mhq) | Crystal Structure Of Human GGA2 VHS Domain | Descriptor: | ADP-ribosylation factor binding protein GGA2 | Authors: | Zhu, G, Zhang, X.C. | Deposit date: | 2002-08-20 | Release date: | 2003-03-11 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of GGA2 VHS domain and its implication in plasticity in the ligand binding pocket FEBS LETT., 537, 2003
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5EHP
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![BU of 5ehp by Molmil](/molmil-images/mine/5ehp) | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836 | Descriptor: | 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Stams, T, Fodor, M. | Deposit date: | 2015-10-28 | Release date: | 2016-07-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Allosteric Inhibition of SHP2: Identification of a Potent, Selective, and Orally Efficacious Phosphatase Inhibitor. J.Med.Chem., 59, 2016
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6A2P
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![BU of 6a2p by Molmil](/molmil-images/mine/6a2p) | Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT3, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine), Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | Deposit date: | 2018-06-12 | Release date: | 2019-04-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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5ER2
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![BU of 5er2 by Molmil](/molmil-images/mine/5er2) | High-resolution X-ray diffraction study of the complex between endothiapepsin and an oligopeptide inhibitor. the analysis of the inhibitor binding and description of the rigid body shift in the enzyme | Descriptor: | 6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L-norleucyl-L-phenylalanine, ENDOTHIAPEPSIN | Authors: | Sali, A, Veerapandian, B, Cooper, J.B, Foundling, S.I, Hoover, D.J, Blundell, T.L. | Deposit date: | 1991-01-02 | Release date: | 1991-04-15 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | High-resolution X-ray diffraction study of the complex between endothiapepsin and an oligopeptide inhibitor: the analysis of the inhibitor binding and description of the rigid body shift in the enzyme. EMBO J., 8, 1989
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2M3P
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![BU of 2m3p by Molmil](/molmil-images/mine/2m3p) | DNA containing a cluster of 8-oxo-guanine and abasic site lesion: alpha anomer | Descriptor: | DNA (5'-D(*CP*GP*CP*TP*CP*(ORP)P*CP*AP*CP*GP*C)-3'), DNA (5'-D(*GP*CP*GP*TP*GP*GP*GP*AP*(8OG)P*CP*G)-3') | Authors: | Zalesak, J, Jourdan, M, Lourdin, M, Constant, J. | Deposit date: | 2013-01-25 | Release date: | 2014-01-08 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Structure and dynamics of DNA duplexes containing a cluster of mutagenic 8-oxoguanine and abasic site lesions. J.Mol.Biol., 426, 2014
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2M40
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![BU of 2m40 by Molmil](/molmil-images/mine/2m40) | DNA containing a cluster of 8-oxo-guanine and THF lesion | Descriptor: | DNA (5'-D(*CP*GP*CP*TP*CP*(3DR)P*CP*AP*CP*GP*C)-3'), DNA (5'-D(*GP*CP*GP*TP*GP*GP*GP*AP*(8OG)P*CP*G)-3') | Authors: | Zalesak, J, Jourdan, M, Constant, J, Lourdin, M. | Deposit date: | 2013-01-28 | Release date: | 2014-01-08 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Structure and dynamics of DNA duplexes containing a cluster of mutagenic 8-oxoguanine and abasic site lesions. J.Mol.Biol., 426, 2014
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1CER
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![BU of 1cer by Molmil](/molmil-images/mine/1cer) | |
2M43
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![BU of 2m43 by Molmil](/molmil-images/mine/2m43) | DNA containing a cluster of 8-oxo-guanine and abasic site lesion: alpha anomer (AP6, 8OG 14) | Descriptor: | DNA (5'-D(*CP*GP*CP*TP*CP*(ORP)P*CP*AP*CP*GP*C)-3'), DNA (5'-D(*GP*CP*(8OG)P*TP*GP*GP*GP*AP*GP*CP*G)-3') | Authors: | Zalesak, J, Jourdan, M, Constant, J, Lourdin, M. | Deposit date: | 2013-01-29 | Release date: | 2014-01-08 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Structure and dynamics of DNA duplexes containing a cluster of mutagenic 8-oxoguanine and abasic site lesions. J.Mol.Biol., 426, 2014
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2M44
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![BU of 2m44 by Molmil](/molmil-images/mine/2m44) | DNA containing a cluster of 8-oxo-guanine and abasic site lesion: beta anomer (6AP, 8OG14) | Descriptor: | DNA (5'-D(*CP*GP*CP*TP*CP*(AAB)P*CP*AP*CP*GP*C)-3'), DNA (5'-D(*GP*CP*(8OG)P*TP*GP*GP*GP*AP*GP*CP*G)-3') | Authors: | Zalesak, J, Jourdan, M, Constant, J, Lourdin, M. | Deposit date: | 2013-01-29 | Release date: | 2014-01-08 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Structure and dynamics of DNA duplexes containing a cluster of mutagenic 8-oxoguanine and abasic site lesions. J.Mol.Biol., 426, 2014
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2M3Y
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![BU of 2m3y by Molmil](/molmil-images/mine/2m3y) | DNA containing a cluster of 8-oxo-guanine and abasic site lesion: beta anomer | Descriptor: | DNA (5'-D(*CP*GP*CP*TP*CP*(AAB)P*CP*AP*CP*GP*C)-3'), DNA (5'-D(*GP*CP*GP*TP*GP*GP*GP*AP*(8OG)P*CP*G)-3') | Authors: | Zalesak, J, Jourdan, M, Constant, J, Lourdin, M. | Deposit date: | 2013-01-28 | Release date: | 2014-01-08 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structure and dynamics of DNA duplexes containing a cluster of mutagenic 8-oxoguanine and abasic site lesions. J.Mol.Biol., 426, 2014
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6D8E
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![BU of 6d8e by Molmil](/molmil-images/mine/6d8e) | |
6KRX
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![BU of 6krx by Molmil](/molmil-images/mine/6krx) | Crystal Structure of AtPTP1 at 1.7 angstrom | Descriptor: | CITRATE ANION, IODIDE ION, Protein-tyrosine-phosphatase PTP1 | Authors: | Zhao, Y.Y, Luo, Z.P, Wang, J, Wu, J.W. | Deposit date: | 2019-08-22 | Release date: | 2020-08-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | AtPTP1 positively mediates brassinosteroid signaling from receptor kinases to GSK3-like kinase BIN2 To Be Published
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