6PFC
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![BU of 6pfc by Molmil](/molmil-images/mine/6pfc) | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxyphenyl)acetic acid | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ... | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2019-06-21 | Release date: | 2019-10-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.689 Å) | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors. Eur.J.Med.Chem., 183, 2019
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6PF5
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![BU of 6pf5 by Molmil](/molmil-images/mine/6pf5) | Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxyphenyl)acetic acid | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase, [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2019-06-21 | Release date: | 2019-10-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors. Eur.J.Med.Chem., 183, 2019
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6PFF
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![BU of 6pff by Molmil](/molmil-images/mine/6pff) | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-cyanobenzoic acid. | Descriptor: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanobenzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2019-06-21 | Release date: | 2019-10-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.982 Å) | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors. Eur.J.Med.Chem., 183, 2019
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6Q0W
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![BU of 6q0w by Molmil](/molmil-images/mine/6q0w) | Structure of DDB1-DDA1-DCAF15 complex bound to Indisulam and RBM39 | Descriptor: | DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, DNA damage-binding protein 1, ... | Authors: | Faust, T, Yoon, H, Nowak, R.P, Donovan, K.A, Li, Z, Cai, Q, Eleuteri, N.A, Zhang, T, Gray, N.S, Fischer, E.S. | Deposit date: | 2019-08-02 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural complementarity facilitates E7820-mediated degradation of RBM39 by DCAF15. Nat.Chem.Biol., 16, 2020
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2N65
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![BU of 2n65 by Molmil](/molmil-images/mine/2n65) | Disulphide linked homodimer of designed antimicrobial peptide VG16KRKP | Descriptor: | antimicrobial peptide VG16KRKP | Authors: | Datta, A, Bhunia, A. | Deposit date: | 2015-08-12 | Release date: | 2016-03-23 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Designing potent antimicrobial peptides by disulphide linked dimerization and N-terminal lipidation to increase antimicrobial activity and membrane perturbation: Structural insights into lipopolysaccharide binding. J Colloid Interface Sci, 461, 2016
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2MWL
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![BU of 2mwl by Molmil](/molmil-images/mine/2mwl) | |
6Q0R
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![BU of 6q0r by Molmil](/molmil-images/mine/6q0r) | Structure of DDB1-DDA1-DCAF15 complex bound to E7820 and RBM39 | Descriptor: | 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide, DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, ... | Authors: | Faust, T, Yoon, H, Nowak, R.P, Donovan, K.A, Li, Z, Cai, Q, Eleuteri, N.A, Zhang, T, Gray, N.S, Fischer, E.S. | Deposit date: | 2019-08-02 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural complementarity facilitates E7820-mediated degradation of RBM39 by DCAF15. Nat.Chem.Biol., 16, 2020
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6Q4B
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![BU of 6q4b by Molmil](/molmil-images/mine/6q4b) | CDK2 in complex with FragLite13 | Descriptor: | 5-bromanylpyrimidine, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q4J
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![BU of 6q4j by Molmil](/molmil-images/mine/6q4j) | CDK2 in complex with FragLite34 | Descriptor: | 2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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2N8B
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![BU of 2n8b by Molmil](/molmil-images/mine/2n8b) | |
6THU
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![BU of 6thu by Molmil](/molmil-images/mine/6thu) | |
8DPY
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![BU of 8dpy by Molmil](/molmil-images/mine/8dpy) | |
6FO5
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![BU of 6fo5 by Molmil](/molmil-images/mine/6fo5) | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR #17 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]phenyl]methyl]-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide | Authors: | Raux, B, Betzi, S. | Deposit date: | 2018-02-06 | Release date: | 2018-06-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach. J. Med. Chem., 61, 2018
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8EC9
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![BU of 8ec9 by Molmil](/molmil-images/mine/8ec9) | |
8ECA
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![BU of 8eca by Molmil](/molmil-images/mine/8eca) | Covalently stabilized triangular trimer derived from Abeta16-36 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ORN-LYS-LEU-VAL-PHE-PHE-ALA-GLU-ORN-CYS-ILE-ILE-SAR-CYS-MET | Authors: | Kreutzer, A.G, Yoo, S, Nowick, J.S. | Deposit date: | 2022-09-01 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Probing differences among A beta oligomers with two triangular trimers derived from A beta. Proc.Natl.Acad.Sci.USA, 120, 2023
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6Q3C
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![BU of 6q3c by Molmil](/molmil-images/mine/6q3c) | CDK2 in complex with FragLite1 | Descriptor: | 4-bromo-1H-pyrazole, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-04 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q3B
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![BU of 6q3b by Molmil](/molmil-images/mine/6q3b) | CDK2 in complex with FragLite2 | Descriptor: | 4-IODOPYRAZOLE, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-04 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6PT8
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![BU of 6pt8 by Molmil](/molmil-images/mine/6pt8) | Crystal Structure of CobT from Methanocaldococcus jannaschii in complex with Adenine Alpha-Ribotide and Nicotinic Acid | Descriptor: | ALPHA-ADENOSINE MONOPHOSPHATE, NICOTINIC ACID, PHOSPHATE ION, ... | Authors: | Schwarzwalder, A.H, Jeter, V.L, Vecellio, A.A, Erpenbach, E, Escalante, J.C, Rayment, I. | Deposit date: | 2019-07-15 | Release date: | 2020-07-22 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural studies of the phosphoribosyltransferase involved in cobamide biosynthesis in methanogenic archaea and cyanobacteria. Sci Rep, 12, 2022
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6Q49
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![BU of 6q49 by Molmil](/molmil-images/mine/6q49) | CDK2 in complex with FragLite6 | Descriptor: | 4-bromanyl-1~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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8R99
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![BU of 8r99 by Molmil](/molmil-images/mine/8r99) | A soakable crystal form of human CDK7 in complex with AMP-PNP | Descriptor: | Cyclin-dependent kinase 7, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Mukherjee, M, Cleasby, A. | Deposit date: | 2023-11-30 | Release date: | 2024-05-29 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design. Structure, 2024
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6Q4G
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![BU of 6q4g by Molmil](/molmil-images/mine/6q4g) | CDK2 in complex with FragLite37 | Descriptor: | 2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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8R9O
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![BU of 8r9o by Molmil](/molmil-images/mine/8r9o) | A soakable crystal form of human CDK7 in complex with AMP-PNP | Descriptor: | Cyclin-dependent kinase 7, ~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide | Authors: | Mukherjee, M, Cleasby, A. | Deposit date: | 2023-11-30 | Release date: | 2024-05-29 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design. Structure, 2024
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8R9B
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![BU of 8r9b by Molmil](/molmil-images/mine/8r9b) | A soakable crystal form of human CDK7 in complex with AMP-PNP | Descriptor: | Cyclin-dependent kinase 7, GLYCEROL, MAGNESIUM ION, ... | Authors: | Mukherjee, M, Cleasby, A. | Deposit date: | 2023-11-30 | Release date: | 2024-05-29 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design. Structure, 2024
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8R9A
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![BU of 8r9a by Molmil](/molmil-images/mine/8r9a) | A soakable crystal form of human CDK7 in complex with AMP-PNP | Descriptor: | (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, Cyclin-dependent kinase 7, DI(HYDROXYETHYL)ETHER | Authors: | Mukherjee, M, Cleasby, A. | Deposit date: | 2023-11-30 | Release date: | 2024-05-29 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design. Structure, 2024
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2OBG
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![BU of 2obg by Molmil](/molmil-images/mine/2obg) | |