3L3L
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![BU of 3l3l by Molmil](/molmil-images/mine/3l3l) | PARP complexed with A906894 | Descriptor: | 3-oxo-2-piperidin-4-yl-2,3-dihydro-1H-isoindole-4-carboxamide, Poly [ADP-ribose] polymerase 1 | Authors: | Park, C.H. | Deposit date: | 2009-12-17 | Release date: | 2010-12-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery and SAR of substituted 3-oxoisoindoline-4-carboxamides as potent inhibitors of poly(ADP-ribose) polymerase (PARP) for the treatment of cancer. Bioorg.Med.Chem.Lett., 20, 2010
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2EA2
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![BU of 2ea2 by Molmil](/molmil-images/mine/2ea2) | h-MetAP2 complexed with A773812 | Descriptor: | 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID, MANGANESE (II) ION, Methionine aminopeptidase 2 | Authors: | Park, C.H. | Deposit date: | 2007-01-30 | Release date: | 2008-02-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Lead optimization of methionine aminopeptidase-2 (MetAP2) inhibitors containing sulfonamides of 5,6-disubstituted anthranilic acids Bioorg.Med.Chem.Lett., 17, 2007
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2EA4
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![BU of 2ea4 by Molmil](/molmil-images/mine/2ea4) | h-MetAP2 complexed with A797859 | Descriptor: | 2-(2-AMINOETHOXY)-3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}BENZOIC ACID, MANGANESE (II) ION, Methionine aminopeptidase 2 | Authors: | Park, C.H. | Deposit date: | 2007-01-30 | Release date: | 2008-02-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Lead optimization of methionine aminopeptidase-2 (MetAP2) inhibitors containing sulfonamides of 5,6-disubstituted anthranilic acids Bioorg.Med.Chem.Lett., 17, 2007
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2QF6
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![BU of 2qf6 by Molmil](/molmil-images/mine/2qf6) | HSP90 complexed with A56322 | Descriptor: | 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE, Heat shock protein HSP 90-alpha | Authors: | Park, C.H. | Deposit date: | 2007-06-26 | Release date: | 2008-07-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies. Chem.Biol.Drug Des., 70, 2007
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2QG2
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![BU of 2qg2 by Molmil](/molmil-images/mine/2qg2) | HSP90 complexed with A917985 | Descriptor: | 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE, Heat shock protein HSP 90-alpha | Authors: | Park, C.H. | Deposit date: | 2007-06-28 | Release date: | 2008-07-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies. Chem.Biol.Drug Des., 70, 2007
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7YMG
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![BU of 7ymg by Molmil](/molmil-images/mine/7ymg) | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 2-({3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)-3-(1H-indol-3-yl)propan-1-ol | Descriptor: | (2S)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1H-indol-3-yl)propan-1-ol, Bromodomain-containing protein 4, FORMIC ACID, ... | Authors: | Kim, J.H, Lee, B.I. | Deposit date: | 2022-07-28 | Release date: | 2023-01-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of [1,2,4]triazolo[4,3-b]pyridazine derivatives as BRD4 bromodomain inhibitors and structure-activity relationship study. Sci Rep, 13, 2023
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7YQ9
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![BU of 7yq9 by Molmil](/molmil-images/mine/7yq9) | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine | Descriptor: | Bromodomain-containing protein 4, CHLORIDE ION, FORMIC ACID, ... | Authors: | Kim, J.H, Lee, B.I. | Deposit date: | 2022-08-05 | Release date: | 2023-01-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of [1,2,4]triazolo[4,3-b]pyridazine derivatives as BRD4 bromodomain inhibitors and structure-activity relationship study. Sci Rep, 13, 2023
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7C0J
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![BU of 7c0j by Molmil](/molmil-images/mine/7c0j) | Crystal structure of chimeric mutant of GH5 in complex with Z-DNA | Descriptor: | DNA (5'-D(*TP*CP*GP*CP*GP*CP*G)-3'), Histone H5,Double-stranded RNA-specific adenosine deaminase | Authors: | Choi, H.J, Park, C.H. | Deposit date: | 2020-05-01 | Release date: | 2020-12-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Dual conformational recognition by Z-DNA binding protein is important for the B-Z transition process. Nucleic Acids Res., 48, 2020
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7C0I
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![BU of 7c0i by Molmil](/molmil-images/mine/7c0i) | Crystal structure of chimeric mutant of E3L in complex with Z-DNA | Descriptor: | DNA (5'-D(*TP*CP*GP*CP*GP*CP*G)-3'), Double-stranded RNA-binding protein,Double-stranded RNA-specific adenosine deaminase, SULFATE ION | Authors: | Choi, H.J, Park, C.H, Kim, J.S. | Deposit date: | 2020-05-01 | Release date: | 2020-12-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Dual conformational recognition by Z-DNA binding protein is important for the B-Z transition process. Nucleic Acids Res., 48, 2020
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8GQ0
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![BU of 8gq0 by Molmil](/molmil-images/mine/8gq0) | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with STL233497 | Descriptor: | Bromodomain-containing protein 4, FORMIC ACID, GLYCEROL, ... | Authors: | Park, T.H, Lee, B.I. | Deposit date: | 2022-08-27 | Release date: | 2023-01-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Crystal structure of [1,2,4]triazolo[4,3-b]pyridazine derivatives as BRD4 bromodomain inhibitors and structure-activity relationship study. Sci Rep, 13, 2023
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8GPZ
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![BU of 8gpz by Molmil](/molmil-images/mine/8gpz) | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with C239-0012 | Descriptor: | 3-methyl-6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine, Bromodomain-containing protein 4, FORMIC ACID, ... | Authors: | Park, T.H, Lee, B.I. | Deposit date: | 2022-08-27 | Release date: | 2023-01-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.528 Å) | Cite: | Crystal structure of [1,2,4]triazolo[4,3-b]pyridazine derivatives as BRD4 bromodomain inhibitors and structure-activity relationship study. Sci Rep, 13, 2023
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1PK4
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![BU of 1pk4 by Molmil](/molmil-images/mine/1pk4) | |
1HCG
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![BU of 1hcg by Molmil](/molmil-images/mine/1hcg) | |
1MTV
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![BU of 1mtv by Molmil](/molmil-images/mine/1mtv) | FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN | Descriptor: | (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDINO-2-NAPHTHYL)PROPIONIC ACID, CALCIUM ION, TRYPSIN | Authors: | Stubbs, M.T. | Deposit date: | 1997-05-16 | Release date: | 1997-11-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of factor Xa specific inhibitors in complex with trypsin: structural grounds for inhibition of factor Xa and selectivity against thrombin. FEBS Lett., 375, 1995
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1MTU
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![BU of 1mtu by Molmil](/molmil-images/mine/1mtu) | FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN | Descriptor: | (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDINO-2-NAPHTHYL)PROPIONIC ACID, CALCIUM ION, TRYPSIN | Authors: | Stubbs, M.T. | Deposit date: | 1997-05-16 | Release date: | 1997-11-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of factor Xa specific inhibitors in complex with trypsin: structural grounds for inhibition of factor Xa and selectivity against thrombin. FEBS Lett., 375, 1995
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1MTW
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![BU of 1mtw by Molmil](/molmil-images/mine/1mtw) | FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN | Descriptor: | (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic acid, CALCIUM ION, TRYPSIN | Authors: | Stubbs, M.T. | Deposit date: | 1997-05-16 | Release date: | 1997-11-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of factor Xa specific inhibitors in complex with trypsin: structural grounds for inhibition of factor Xa and selectivity against thrombin. FEBS Lett., 375, 1995
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1N49
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![BU of 1n49 by Molmil](/molmil-images/mine/1n49) | Viability of a Drug-Resistant HIV-1 Protease Variant: Structural Insights for Better Anti-Viral Therapy | Descriptor: | Protease, RITONAVIR | Authors: | Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A. | Deposit date: | 2002-10-30 | Release date: | 2003-01-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Viability of a Drug-Resistant Human Immunodeficiency Virus Type 1 Protease Variant:
Structural Insights for Better Antiviral Therapy J.VIROL., 77, 2003
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1MTS
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![BU of 1mts by Molmil](/molmil-images/mine/1mts) | FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN | Descriptor: | (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDINO-2-NAPHTHYL)PROPIONIC ACID, CALCIUM ION, TRYPSIN | Authors: | Stubbs, M.T. | Deposit date: | 1997-05-16 | Release date: | 1997-08-20 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of factor Xa specific inhibitors in complex with trypsin: structural grounds for inhibition of factor Xa and selectivity against thrombin. FEBS Lett., 375, 1995
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6VWC
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![BU of 6vwc by Molmil](/molmil-images/mine/6vwc) | Crystal structure of Bcl-xL in complex with tetrahydroisoquinoline-pyridine based inhibitors | Descriptor: | 6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid, Bcl-2-like protein 1 | Authors: | Judge, R.A, Judd, A.S. | Deposit date: | 2020-02-19 | Release date: | 2020-10-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.604 Å) | Cite: | Discovery of A-1331852, a First-in-Class, Potent, and Orally-Bioavailable BCL-X L Inhibitor. Acs Med.Chem.Lett., 11, 2020
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4AEE
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![BU of 4aee by Molmil](/molmil-images/mine/4aee) | CRYSTAL STRUCTURE OF MALTOGENIC AMYLASE FROM S.MARINUS | Descriptor: | ALPHA AMYLASE, CATALYTIC REGION | Authors: | Jung, T.Y, Park, C.H, Yoon, S.M, Park, S.H, Park, K.H, Woo, E.J. | Deposit date: | 2012-01-10 | Release date: | 2012-01-18 | Last modified: | 2012-03-21 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Association of Novel Domain in Active Site of Archaic Hyperthermophilic Maltogenic Amylase from Staphylothermus Marinus. J.Biol.Chem., 287, 2012
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1PSA
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![BU of 1psa by Molmil](/molmil-images/mine/1psa) | STRUCTURE OF A PEPSIN(SLASH)RENIN INHIBITOR COMPLEX REVEALS A NOVEL CRYSTAL PACKING INDUCED BY MINOR CHEMICAL ALTERATIONS IN THE INHIBITOR | Descriptor: | N-(ethoxycarbonyl)-L-leucyl-N-[(1R,2S,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide, PEPSIN A | Authors: | Chen, L, Abad-Zapatero, C. | Deposit date: | 1991-10-22 | Release date: | 1994-01-31 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure of a pepsin/renin inhibitor complex reveals a novel crystal packing induced by minor chemical alterations in the inhibitor. Acta Crystallogr.,Sect.B, 48, 1992
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6ONY
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![BU of 6ony by Molmil](/molmil-images/mine/6ony) | BRD2_Bromodomain1 complex with inhibitor 744 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | Authors: | Longenecker, K.L, Bigelow, L. | Deposit date: | 2019-04-22 | Release date: | 2020-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer. Nature, 578, 2020
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6KEC
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![BU of 6kec by Molmil](/molmil-images/mine/6kec) | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 4-ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one | Descriptor: | 4-ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one, Bromodomain-containing protein 4, FORMIC ACID | Authors: | Lee, B.I, Park, T.H. | Deposit date: | 2019-07-04 | Release date: | 2020-07-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Synthesis and Structure-Activity Relationships of Aristoyagonine Derivatives as Brd4 Bromodomain Inhibitors with X-ray Co-Crystal Research. Molecules, 26, 2021
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6KEH
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![BU of 6keh by Molmil](/molmil-images/mine/6keh) | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one | Descriptor: | 6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one, Bromodomain-containing protein 4, FORMIC ACID | Authors: | Lee, B.I, Park, T.H. | Deposit date: | 2019-07-04 | Release date: | 2020-07-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.553 Å) | Cite: | Synthesis and Structure-Activity Relationships of Aristoyagonine Derivatives as Brd4 Bromodomain Inhibitors with X-ray Co-Crystal Research. Molecules, 26, 2021
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6KEJ
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![BU of 6kej by Molmil](/molmil-images/mine/6kej) | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one | Descriptor: | 6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one, Bromodomain-containing protein 4, FORMIC ACID | Authors: | Lee, B.I, Park, T.H. | Deposit date: | 2019-07-04 | Release date: | 2020-07-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthesis and Structure-Activity Relationships of Aristoyagonine Derivatives as Brd4 Bromodomain Inhibitors with X-ray Co-Crystal Research. Molecules, 26, 2021
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