5L57
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5l57 by Molmil](/molmil-images/mine/5l57) | Crystal structure of Iso-citrate Dehydrogenase R132H in complex with a novel inhibitor (compound 13a) | Descriptor: | (1~{R},5~{S})-3-[6-(3-methylbutoxy)-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Levy, C. | Deposit date: | 2016-05-28 | Release date: | 2016-12-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.695 Å) | Cite: | Discovery and Optimization of Allosteric Inhibitors of Mutant Isocitrate Dehydrogenase 1 (R132H IDH1) Displaying Activity in Human Acute Myeloid Leukemia Cells. J.Med.Chem., 59, 2016
|
|
5L58
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5l58 by Molmil](/molmil-images/mine/5l58) | Crystal structure of Iso-citrate Dehydrogenase 1 [IDH1 (R132H)] in complex with a novel inhibitor (Compound 2) | Descriptor: | 2-[(3~{R})-1-[6-cyclohexylsulfanyl-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]pyrrolidin-3-yl]ethanoic acid, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Levy, C. | Deposit date: | 2016-05-28 | Release date: | 2016-12-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.04 Å) | Cite: | Discovery and Optimization of Allosteric Inhibitors of Mutant Isocitrate Dehydrogenase 1 (R132H IDH1) Displaying Activity in Human Acute Myeloid Leukemia Cells. J.Med.Chem., 59, 2016
|
|
4UVG
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 4uvg by Molmil](/molmil-images/mine/4uvg) | Discovery of pyrimidine isoxazoles InhA in complex with compound 15 | Descriptor: | 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | Deposit date: | 2014-08-05 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase To be Published
|
|
4UVH
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 4uvh by Molmil](/molmil-images/mine/4uvh) | Discovery of pyrimidine isoxazoles InhA in complex with compound 10 | Descriptor: | ACETATE ION, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], N-(1,3-BENZOTHIAZOL-2-YL)ACETAMIDE, ... | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | Deposit date: | 2014-08-05 | Release date: | 2015-09-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase To be Published
|
|
4UVI
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 4uvi by Molmil](/molmil-images/mine/4uvi) | Discovery of pyrimidine isoxazoles InhA in complex with compound 23 | Descriptor: | 5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-N-[(2-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | Deposit date: | 2014-08-05 | Release date: | 2015-09-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase To be Published
|
|
6T5B
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 6t5b by Molmil](/molmil-images/mine/6t5b) | KRasG12C ligand complex | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-15 | Release date: | 2020-02-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
|
|
6T5U
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 6t5u by Molmil](/molmil-images/mine/6t5u) | KRasG12C ligand complex | Descriptor: | 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-17 | Release date: | 2020-02-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
|
|
6T5V
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 6t5v by Molmil](/molmil-images/mine/6t5v) | KRasG12C ligand complex | Descriptor: | 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-17 | Release date: | 2020-02-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
|
|
4UVD
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 4uvd by Molmil](/molmil-images/mine/4uvd) | Discovery of pyrimidine isoxazoles InhA in complex with compound 6 | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | Deposit date: | 2014-08-05 | Release date: | 2015-09-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase To be Published
|
|
6SLG
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 6slg by Molmil](/molmil-images/mine/6slg) | HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364. | Descriptor: | (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one, 1,2-ETHANEDIOL, ERK-tide, ... | Authors: | Breed, J, Phillips, C. | Deposit date: | 2019-08-19 | Release date: | 2019-11-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC). J.Med.Chem., 62, 2019
|
|
8HM4
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 8hm4 by Molmil](/molmil-images/mine/8hm4) | Crystal structure of PPIase | Descriptor: | Peptidylprolyl isomerase | Authors: | Xu, J.H, Chen, Z, Gao, X. | Deposit date: | 2022-12-02 | Release date: | 2023-11-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.79 Å) | Cite: | Bacteroides fragilis ubiquitin homologue drives intraspecies bacterial competition in the gut microbiome. Nat Microbiol, 9, 2024
|
|
8HM3
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 8hm3 by Molmil](/molmil-images/mine/8hm3) | Complex of PPIase-BfUbb | Descriptor: | GLYCEROL, MAGNESIUM ION, Peptidylprolyl isomerase, ... | Authors: | Xu, J.H, Chen, Z, Gao, X. | Deposit date: | 2022-12-02 | Release date: | 2023-11-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Bacteroides fragilis ubiquitin homologue drives intraspecies bacterial competition in the gut microbiome. Nat Microbiol, 9, 2024
|
|
5FQT
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5fqt by Molmil](/molmil-images/mine/5fqt) | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 4. | Descriptor: | (E)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR ALPHA | Authors: | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | Deposit date: | 2015-12-14 | Release date: | 2016-02-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat. Acs Med.Chem.Lett., 7, 2016
|
|
5FQP
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5fqp by Molmil](/molmil-images/mine/5fqp) | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 1. | Descriptor: | (E)-3-[4-[(1R,3R)-6-hydroxy-2-isobutyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR ALPHA | Authors: | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | Deposit date: | 2015-12-14 | Release date: | 2016-02-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat. Acs Med.Chem.Lett., 7, 2016
|
|
5FQR
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5fqr by Molmil](/molmil-images/mine/5fqr) | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 2. | Descriptor: | (E)-3-[4-[(1R)-6-HYDROXY-2-ISOBUTYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]PHENYL]PROP-2-ENOIC ACID, ESTROGEN RECEPTOR | Authors: | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | Deposit date: | 2015-12-14 | Release date: | 2016-02-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat. Acs Med.Chem.Lett., 7, 2016
|
|
5FQS
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5fqs by Molmil](/molmil-images/mine/5fqs) | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 3. | Descriptor: | (E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID, ESTROGEN RECEPTOR | Authors: | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | Deposit date: | 2015-12-14 | Release date: | 2016-02-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat. Acs Med.Chem.Lett., 7, 2016
|
|
5FQV
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 5fqv by Molmil](/molmil-images/mine/5fqv) | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 5. | Descriptor: | (E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR ALPHA | Authors: | Scott, J.S, bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | Deposit date: | 2015-12-14 | Release date: | 2016-02-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat. Acs Med.Chem.Lett., 7, 2016
|
|
2M4H
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 2m4h by Molmil](/molmil-images/mine/2m4h) | Solution structure of the Core Domain (10-76) of the Feline Calicivirus VPg protein | Descriptor: | Feline Calicivirus VPg protein | Authors: | Kwok, R.N, Leen, E.N, Birtley, J.R, Prater, S.N, Simpson, P.J, Curry, S, Matthews, S, Marchant, J. | Deposit date: | 2013-02-05 | Release date: | 2013-03-27 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structures of the Compact Helical Core Domains of Feline Calicivirus and Murine Norovirus VPg Proteins. J.Virol., 87, 2013
|
|
2M4G
![Download](https://newweb-cs.pages.dev/newweb/media/icons/dl.png) ![Visualize](https://newweb-cs.pages.dev/newweb/media/icons/hoh_3d.png)
![BU of 2m4g by Molmil](/molmil-images/mine/2m4g) | Solution structure of the Core Domain (11-85) of the Murine Norovirus VPg protein | Descriptor: | Murine Norovirus VPg protein | Authors: | Leen, E.N, Kwok, R, Birtley, J.R, Prater, S.N, Simpson, P.J, Matthews, S, Marchant, J, Curry, S. | Deposit date: | 2013-02-05 | Release date: | 2013-03-27 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Structures of the Compact Helical Core Domains of Feline Calicivirus and Murine Norovirus VPg Proteins. J.Virol., 87, 2013
|
|