5OEF
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![BU of 5oef by Molmil](/molmil-images/mine/5oef) | Active semisynthetic [FeFe]-hydrogenase CpI with aza-diselenato-bridged [2Fe] cofactor | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, IRON/SULFUR CLUSTER, Iron hydrogenase 1, ... | Authors: | Kertess, L, Esselborn, J, Happe, T, Hofmann, E. | Deposit date: | 2017-07-07 | Release date: | 2017-11-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Chalcogenide substitution in the [2Fe] cluster of [FeFe]-hydrogenases conserves high enzymatic activity. Dalton Trans, 46, 2017
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7TGR
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![BU of 7tgr by Molmil](/molmil-images/mine/7tgr) | Structure of SARS-CoV-2 main protease in complex with GC376 | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 1,2-ETHANEDIOL, ... | Authors: | Esler, M.A, Shi, K, Aihara, H, Harris, R.S. | Deposit date: | 2022-01-09 | Release date: | 2022-05-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Gain-of-Signal Assays for Probing Inhibition of SARS-CoV-2 M pro /3CL pro in Living Cells. Mbio, 13, 2022
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7U0K
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![BU of 7u0k by Molmil](/molmil-images/mine/7u0k) | IOMA class antibody Fab ACS124 | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, IOMA Class antibody ACS124 Heavy chain, IOMA Class antibody ACS124 Light chain | Authors: | Farokhi, E, Stanfield, R.L, Wilson, I.A. | Deposit date: | 2022-02-18 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Identification of IOMA-class neutralizing antibodies targeting the CD4-binding site on the HIV-1 envelope glycoprotein. Nat Commun, 13, 2022
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7U04
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![BU of 7u04 by Molmil](/molmil-images/mine/7u04) | IOMA class antibody ACS101 | Descriptor: | GLYCEROL, IOMA class antibody ACS101 heavy chain, IOMA class antibody ACS101 light chain | Authors: | Farokhi, E, Stanfield, R.L, Wilson, I.A. | Deposit date: | 2022-02-17 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Identification of IOMA-class neutralizing antibodies targeting the CD4-binding site on the HIV-1 envelope glycoprotein. Nat Commun, 13, 2022
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7TY3
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![BU of 7ty3 by Molmil](/molmil-images/mine/7ty3) | Crystal Structure of SETD2 Bound to an Indole-based Inhibitor | Descriptor: | 1,2-ETHANEDIOL, Histone-lysine N-methyltransferase SETD2, N-[(1R,3R)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide, ... | Authors: | Farrow, N.A. | Deposit date: | 2022-02-11 | Release date: | 2022-08-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Conformational-Design-Driven Discovery of EZM0414: A Selective, Potent SETD2 Inhibitor for Clinical Studies. Acs Med.Chem.Lett., 13, 2022
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7TY2
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![BU of 7ty2 by Molmil](/molmil-images/mine/7ty2) | Crystal Structure of SETD2 Bound to an Indole-based Inhibitor | Descriptor: | Histone-lysine N-methyltransferase SETD2, N-[(1R,3S)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide, S-ADENOSYLMETHIONINE, ... | Authors: | Farrow, N.A. | Deposit date: | 2022-02-11 | Release date: | 2022-08-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.438 Å) | Cite: | Conformational-Design-Driven Discovery of EZM0414: A Selective, Potent SETD2 Inhibitor for Clinical Studies. Acs Med.Chem.Lett., 13, 2022
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6BLP
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![BU of 6blp by Molmil](/molmil-images/mine/6blp) | Pol II elongation complex with an abasic lesion at i+1 position, soaking AMPCPP | Descriptor: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, DNA (5'-D(P*AP*(3DR)P*CP*TP*CP*TP*CP*GP*AP*TP*G)-3'), DNA-directed RNA polymerase II subunit RPB1, ... | Authors: | Wang, W, Wang, D. | Deposit date: | 2017-11-11 | Release date: | 2018-02-28 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.203 Å) | Cite: | Structural basis of transcriptional stalling and bypass of abasic DNA lesion by RNA polymerase II. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6QB6
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![BU of 6qb6 by Molmil](/molmil-images/mine/6qb6) | Mcl1 in complex with a Fab | Descriptor: | Fab Heavy Chain, Fab Light Chain, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Hargreaves, D. | Deposit date: | 2018-12-20 | Release date: | 2019-11-06 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1. Acta Crystallogr D Struct Biol, 75, 2019
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7STA
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![BU of 7sta by Molmil](/molmil-images/mine/7sta) | |
7T79
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![BU of 7t79 by Molmil](/molmil-images/mine/7t79) | |
7T78
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6QB3
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![BU of 6qb3 by Molmil](/molmil-images/mine/6qb3) | Apo Mcl1 in a complex with a scFv | Descriptor: | Induced myeloid leukemia cell differentiation protein Mcl-1, scFv55 | Authors: | Kazmirski, S, Hargreaves, D. | Deposit date: | 2018-12-20 | Release date: | 2019-11-06 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1. Acta Crystallogr D Struct Biol, 75, 2019
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6QB4
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![BU of 6qb4 by Molmil](/molmil-images/mine/6qb4) | Mcl1-scFv complex with an indole acid inhibitor | Descriptor: | 3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, scFv55 | Authors: | Hargreaves, D. | Deposit date: | 2018-12-20 | Release date: | 2019-11-06 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1. Acta Crystallogr D Struct Biol, 75, 2019
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6QB9
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![BU of 6qb9 by Molmil](/molmil-images/mine/6qb9) | Structure of an anti-Mcl1 scFv | Descriptor: | L(+)-TARTARIC ACID, scFv55 | Authors: | Hargreaves, D. | Deposit date: | 2018-12-20 | Release date: | 2019-11-06 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1. Acta Crystallogr D Struct Biol, 75, 2019
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6QBC
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![BU of 6qbc by Molmil](/molmil-images/mine/6qbc) | structure of anti-Mcl1 Fab | Descriptor: | Anti-Mcl1 Fab Heavy Chain, Anti-Mcl1 Fab Light Chain | Authors: | Luptak, J. | Deposit date: | 2018-12-20 | Release date: | 2019-11-06 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1. Acta Crystallogr D Struct Biol, 75, 2019
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7TZM
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![BU of 7tzm by Molmil](/molmil-images/mine/7tzm) | |
7TZY
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![BU of 7tzy by Molmil](/molmil-images/mine/7tzy) | |
7U00
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![BU of 7u00 by Molmil](/molmil-images/mine/7u00) | |
7TZN
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7TZW
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![BU of 7tzw by Molmil](/molmil-images/mine/7tzw) | |
7TZX
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![BU of 7tzx by Molmil](/molmil-images/mine/7tzx) | The crystal structure of WT CYP199A4 bound to 4-chloromethylbenzoic acid | Descriptor: | 4-(chloromethyl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Podgorski, M.N, Scaffidi-Muta, J, Bell, S.G. | Deposit date: | 2022-02-16 | Release date: | 2023-03-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.414 Å) | Cite: | Cytochrome P450-catalyzed oxidation of halogen-containing substrates. J.Inorg.Biochem., 244, 2023
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5QTT
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![BU of 5qtt by Molmil](/molmil-images/mine/5qtt) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-10-16 | Release date: | 2019-12-25 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups. J.Med.Chem., 63, 2019
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5QTU
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![BU of 5qtu by Molmil](/molmil-images/mine/5qtu) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-10-16 | Release date: | 2019-12-25 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups. J.Med.Chem., 63, 2019
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7RXE
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![BU of 7rxe by Molmil](/molmil-images/mine/7rxe) | Crystal structure of junctophilin-2 | Descriptor: | CITRATE ANION, ISOPROPYL ALCOHOL, Junctophilin-2 N-terminal fragment | Authors: | Yang, Z, Panwar, P, Van Petegem, F. | Deposit date: | 2021-08-22 | Release date: | 2022-02-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structures of the junctophilin/voltage-gated calcium channel interface reveal hot spot for cardiomyopathy mutations. Proc.Natl.Acad.Sci.USA, 119, 2022
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7RW4
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![BU of 7rw4 by Molmil](/molmil-images/mine/7rw4) | Crystal structure of junctophilin-1 | Descriptor: | ACETATE ION, GLYCEROL, Junctophilin-1 | Authors: | Yang, Z, Panwar, P, Van Petegem, F. | Deposit date: | 2021-08-19 | Release date: | 2022-02-23 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Structures of the junctophilin/voltage-gated calcium channel interface reveal hot spot for cardiomyopathy mutations. Proc.Natl.Acad.Sci.USA, 119, 2022
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