7ESS
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![BU of 7ess by Molmil](/molmil-images/mine/7ess) | Structure-guided studies of the Holliday junction resolvase RuvX provide novel insights into ATP-stimulated cleavage of branched DNA and RNA substrates | Descriptor: | Putative pre-16S rRNA nuclease | Authors: | Thakur, M, Mohan, D, Singh, A.K, Agarwal, A, Gopal, B, Muniyappa, K. | Deposit date: | 2021-05-11 | Release date: | 2021-05-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Novel insights into ATP-Stimulated Cleavage of branched DNA and RNA Substrates through Structure-Guided Studies of the Holliday Junction Resolvase RuvX. J.Mol.Biol., 433, 2021
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7KP6
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![BU of 7kp6 by Molmil](/molmil-images/mine/7kp6) | Structure of Ack1 kinase in complex with a selective inhibitor | Descriptor: | 5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine, Activated CDC42 kinase 1, CHLORIDE ION | Authors: | Thakur, M.K, Miller, W.T, Mahajan, N, Seeliger, M.A. | Deposit date: | 2020-11-10 | Release date: | 2022-02-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Inhibiting ACK1-mediated phosphorylation of C-terminal Src kinase counteracts prostate cancer immune checkpoint blockade resistance. Nat Commun, 13, 2022
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5D7V
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![BU of 5d7v by Molmil](/molmil-images/mine/5d7v) | Crystal structure of PTK6 kinase domain | Descriptor: | GLYCEROL, PHOSPHATE ION, Protein-tyrosine kinase 6 | Authors: | Thakur, M.K, Birudukota, S, Swaminathan, S, Tyagi, R, Gosu, R. | Deposit date: | 2015-08-14 | Release date: | 2016-08-17 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystal structure of the kinase domain of human protein tyrosine kinase 6 (PTK6) at 2.33 angstrom resolution Biochem.Biophys.Res.Commun., 478, 2016
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5H2U
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![BU of 5h2u by Molmil](/molmil-images/mine/5h2u) | Crystal structure of PTK6 Kinase Domain complexed with Dasatinib | Descriptor: | GLYCEROL, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Protein-tyrosine kinase 6 | Authors: | Thakur, M.K, Birudukota, S, Swaminathan, S, Tyagi, R, Gosu, R. | Deposit date: | 2016-10-18 | Release date: | 2017-01-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Co-crystal structures of PTK6: With Dasatinib at 2.24 angstrom , with novel imidazo[1,2-a]pyrazin-8-amine derivative inhibitor at 1.70 angstrom resolution Biochem. Biophys. Res. Commun., 482, 2017
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5DA3
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![BU of 5da3 by Molmil](/molmil-images/mine/5da3) | Crystal structure of PTK6 Kinase domain with inhibitor | Descriptor: | (2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone, GLYCEROL, Protein-tyrosine kinase 6 | Authors: | Thakur, M.K, Birudukota, S, Swaminathan, S, Battula, S.K, Vadivelu, S, Tyagi, R, Gosu, R. | Deposit date: | 2015-08-19 | Release date: | 2016-08-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Co-crystal structures of PTK6: With Dasatinib at 2.24 angstrom , with novel imidazo[1,2-a]pyrazin-8-amine derivative inhibitor at 1.70 angstrom resolution Biochem. Biophys. Res. Commun., 482, 2017
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6WIW
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![BU of 6wiw by Molmil](/molmil-images/mine/6wiw) | c-Src Bound to ATP-Competitive Inhibitor I14 | Descriptor: | N-(3-{[4-amino-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl}-4-methylphenyl)acetamide, Proto-oncogene tyrosine-protein kinase Src | Authors: | Vilas-Boas, J, Thakur, M.K, Fang, L, Maly, D, Seeliger, M.A. | Deposit date: | 2020-04-10 | Release date: | 2020-06-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | How ATP-Competitive Inhibitors Allosterically Modulate Tyrosine Kinases That Contain a Src-like Regulatory Architecture. Acs Chem.Biol., 15, 2020
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5YJI
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![BU of 5yji by Molmil](/molmil-images/mine/5yji) | Co-crystal structure of Mouse Nicotinamide N-methyltransferase (NNMT) with small molecule analog of Nicotinamide | Descriptor: | 6-methoxy-1-methyl-2H-pyridine-3-carboxamide, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Birudukota, S, Swaminathan, S, Thakur, M.K, Parveen, R, Kandan, S, Hallur, M.S, Rajagopal, S, Ruf, S, Dhakshinamoorthy, S, Kannt, A, Gosu, R. | Deposit date: | 2017-10-10 | Release date: | 2018-03-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | A small molecule inhibitor of Nicotinamide N-methyltransferase for the treatment of metabolic disorders. Sci Rep, 8, 2018
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5YJF
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![BU of 5yjf by Molmil](/molmil-images/mine/5yjf) | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with small molecule analog of Nicotinamide | Descriptor: | 6-methoxy-1-methyl-2H-pyridine-3-carboxamide, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Swaminathan, S, Birudukota, S, Thakur, M.K, Parveen, R, Kandan, S, Hallur, M.S, Rajagopal, S, Ruf, S, Dhakshinamoorthy, S, Kannt, A, Gosu, R. | Deposit date: | 2017-10-10 | Release date: | 2018-03-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | A small molecule inhibitor of Nicotinamide N-methyltransferase for the treatment of metabolic disorders. Sci Rep, 8, 2018
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7TH1
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![BU of 7th1 by Molmil](/molmil-images/mine/7th1) | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B3 | Descriptor: | (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(3-methylphenyl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | Deposit date: | 2022-01-10 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol., 18, 2022
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7TGV
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![BU of 7tgv by Molmil](/molmil-images/mine/7tgv) | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B2 | Descriptor: | (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[([1,1'-biphenyl]-4-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | Deposit date: | 2022-01-09 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol., 18, 2022
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7THF
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![BU of 7thf by Molmil](/molmil-images/mine/7thf) | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B53 | Descriptor: | 3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)pentanedioic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | Deposit date: | 2022-01-10 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol., 18, 2022
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7TH7
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![BU of 7th7 by Molmil](/molmil-images/mine/7th7) | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B23 | Descriptor: | 3-(4'-{[(4S,7S,11R,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21,22-icosahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)propanoic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | Deposit date: | 2022-01-10 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol., 18, 2022
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7TGU
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![BU of 7tgu by Molmil](/molmil-images/mine/7tgu) | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B1 | Descriptor: | (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | Deposit date: | 2022-01-09 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol., 18, 2022
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7THC
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![BU of 7thc by Molmil](/molmil-images/mine/7thc) | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B25 | Descriptor: | 3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)prop-2-ynoic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | Deposit date: | 2022-01-10 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol., 18, 2022
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7THD
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![BU of 7thd by Molmil](/molmil-images/mine/7thd) | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B52 | Descriptor: | Peptidyl-prolyl cis-trans isomerase F, mitochondrial, [(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)methyl]propanedioic acid | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | Deposit date: | 2022-01-10 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol., 18, 2022
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7TH6
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![BU of 7th6 by Molmil](/molmil-images/mine/7th6) | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B21 | Descriptor: | 4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}-2-methyl[1,1'-biphenyl]-4-carboxylic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | Deposit date: | 2022-01-10 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol., 18, 2022
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5YXZ
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![BU of 5yxz by Molmil](/molmil-images/mine/5yxz) | Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI484 | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, ... | Authors: | Swaminathan, S, Thakur, M.K, Kandan, S, Gautam, A, Kanavalli, M, Simhadri, P, Gosu, R. | Deposit date: | 2017-12-07 | Release date: | 2018-04-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI484 To Be Published
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5YY1
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![BU of 5yy1 by Molmil](/molmil-images/mine/5yy1) | Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI739 | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, ... | Authors: | Swaminathan, S, Thakur, M.K, Kandan, S, Gautam, A, Kanavalli, M, Simhadri, P, Gosu, R. | Deposit date: | 2017-12-07 | Release date: | 2018-04-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI739 To Be Published
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5XVQ
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![BU of 5xvq by Molmil](/molmil-images/mine/5xvq) | Crystal structure of monkey Nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl Nicotinamide (MNA) | Descriptor: | 3-carbamoyl-1-methylpyridin-1-ium, GLYCEROL, Nicotinamide N-methyltransferase (NNMT), ... | Authors: | Birudukota, S, Swaminathan, S, Thakur, M.K, Parveen, R, Kandan, S, Kannt, A, Gosu, R. | Deposit date: | 2017-06-28 | Release date: | 2017-08-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Crystal structures of monkey and mouse nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl nicotinamide Biochem. Biophys. Res. Commun., 491, 2017
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5XVK
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![BU of 5xvk by Molmil](/molmil-images/mine/5xvk) | Crystal structure of mouse Nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl Nicotinamide (MNA) | Descriptor: | 3-carbamoyl-1-methylpyridin-1-ium, GLYCEROL, Nicotinamide N-methyltransferase, ... | Authors: | Swaminathan, S, Birudukota, S, Thakur, M.K, Parveen, R, Kandan, S, Kannt, A, Gosu, R. | Deposit date: | 2017-06-28 | Release date: | 2017-08-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Crystal structures of monkey and mouse nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl nicotinamide Biochem. Biophys. Res. Commun., 491, 2017
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