1LS4
 
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7XUX
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4WRQ
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7Q6U
 | | Crystal structure of the bromodomain of ATAD2 with phenol HTS hit (cpd 6) | | Descriptor: | (1R,9S)-13-(3,5-dimethoxy-4-oxidanyl-phenyl)carbonyl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Patel, S.J, Winter-Holt, J.J. | | Deposit date: | 2021-11-09 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models.
J.Med.Chem., 65, 2022
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7Q6T
 | | Crystal structure of the bromodomain of ATAD2 with AZ13824374 | | Descriptor: | (1R,9S,12R)-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Patel, S.J, Winter-Holt, J.J. | | Deposit date: | 2021-11-09 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models.
J.Med.Chem., 65, 2022
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7Q6W
 | | Crystal structure of the bromodomain of ATAD2 with triazolopyridazine (cpd 22) | | Descriptor: | (1R,9S)-13-[[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Patel, S.J, Winter-Holt, J.J. | | Deposit date: | 2021-11-09 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models.
J.Med.Chem., 65, 2022
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7Q6V
 | | Crystal structure of the bromodomain of ATAD2 with triazolopyridine (cpd 14) | | Descriptor: | (1R,9S)-13-[(8-azanyl-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Patel, S.J, Winter-Holt, J.J. | | Deposit date: | 2021-11-09 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models.
J.Med.Chem., 65, 2022
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2OAZ
 | | Human Methionine Aminopeptidase-2 Complexed with SB-587094 | | Descriptor: | COBALT (II) ION, N-(2-ISOPROPYLPHENYL)-3-[(2-THIENYLMETHYL)THIO]-1H-1,2,4-TRIAZOL-5-AMINE, human Methionine Amino Peptidase 2 | | Authors: | Marino Jr, J.P, Fisher, P.W, Hofmann, G.A, Kirkpatrick, R, Janson, C.A, Johnson, R.K, Ma, C, Mattern, M, Meek, T.D, Ryan, D, Schulz, C, Smith, W.W, Tew, D.G, Tomazek Jr, T.A, Veber, D.F, Xiong, W.C, Yamamoto, Y, Yamashita, K, Yang, G, Thompson, S.K. | | Deposit date: | 2006-12-18 | | Release date: | 2007-06-19 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Highly potent inhibitors of methionine aminopeptidase-2 based on a 1,2,4-triazole pharmacophore.
J.Med.Chem., 50, 2007
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5IWL
 | | CD47-diabody complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5F9 diabody, Leukocyte surface antigen CD47, ... | | Authors: | Di, W, Jude, K.M, Garcia, K.C. | | Deposit date: | 2016-03-22 | | Release date: | 2016-06-29 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | CD47-blocking immunotherapies stimulate macrophage-mediated destruction of small-cell lung cancer.
J.Clin.Invest., 126, 2016
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8BI2
 | | Syk kinase domain in complex with macrocyclic inhibitor 20a | | Descriptor: | 10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19.5.2.1^{3,7}.1^{8,11}.0^{24,28}]triaconta-1(27),3,5,7(30),9,11(29),21,24(28),25-nonaen-20-one, Tyrosine-protein kinase SYK | | Authors: | Read, J.A, Patel, J. | | Deposit date: | 2022-11-01 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.508 Å) | | Cite: | Optimization of a series of novel, potent and selective Macrocyclic SYK inhibitors.
Bioorg.Med.Chem.Lett., 91, 2023
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7OLX
 | | MerTK kinase domain with type 1.5 inhibitor containing a tri-methyl pyrazole group | | Descriptor: | CHLORIDE ION, Tyrosine-protein kinase Mer, ~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | Deposit date: | 2021-05-20 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
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7OLS
 | | MerTK kinase domain with type 1.5 inhibitor containing a di-methyl pyrazole group | | Descriptor: | 5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | Deposit date: | 2021-05-20 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
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7OLV
 | | MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group | | Descriptor: | 4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | Deposit date: | 2021-05-20 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
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1JK4
 | | DES 1-6 BOVINE NEUROPHYSIN II COMPLEX WITH VASOPRESSIN | | Descriptor: | CADMIUM ION, Lys Vasopressin, NEUROPHYSIN 2 | | Authors: | Rose, J.P, Wang, B.-C. | | Deposit date: | 2001-07-11 | | Release date: | 2003-02-04 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of an Unliganded Neurophysin and its Vasopressin Complex: Implications for Binding and Allosteric Mechanisms
Protein Sci., 10, 2001
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8E18
 | | Crystal structure of apo TnmK1 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Secreted hydrolase | | Authors: | Liu, Y.-C, Gui, C, Shen, B. | | Deposit date: | 2022-08-10 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Intramolecular C-C Bond Formation Links Anthraquinone and Enediyne Scaffolds in Tiancimycin Biosynthesis.
J.Am.Chem.Soc., 144, 2022
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8E19
 | | Crystal structure of TnmK1 complexed with TNM H | | Descriptor: | (1R,8S,13S)-8-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-12-methoxy-10-methylbicyclo[7.3.1]trideca-9,11-diene-2,6-diyne-13-carbaldehyde, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, SUCCINIC ACID, ... | | Authors: | Liu, Y.-C, Gui, C, Shen, B. | | Deposit date: | 2022-08-10 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Intramolecular C-C Bond Formation Links Anthraquinone and Enediyne Scaffolds in Tiancimycin Biosynthesis.
J.Am.Chem.Soc., 144, 2022
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5ID6
 | | Structure of Cpf1/RNA Complex | | Descriptor: | Cpf1, MAGNESIUM ION, RNA (5'-R(P*AP*AP*UP*UP*UP*CP*UP*AP*CP*UP*AP*AP*GP*UP*GP*UP*AP*GP*AP*UP*C)-3') | | Authors: | Dong, D, Ren, K, Qiu, X, Wang, J, Huang, Z. | | Deposit date: | 2016-02-24 | | Release date: | 2016-04-27 | | Last modified: | 2016-05-11 | | Method: | X-RAY DIFFRACTION (2.382 Å) | | Cite: | The crystal structure of Cpf1 in complex with CRISPR RNA
Nature, 532, 2016
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1JK6
 | | UNCOMPLEXED DES 1-6 BOVINE NEUROPHYSIN | | Descriptor: | NEUROPHYSIN 2 | | Authors: | Rose, J.P, Wang, B.-C. | | Deposit date: | 2001-07-11 | | Release date: | 2003-04-29 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structures of an Unliganded Neurophysin and its Vasopressin Complex: Implications for Binding and Allosteric Mechanisms
Protein Sci., 10, 2003
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7UYB
 | | Inhibitor bound VIM1 | | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYC
 | | Inhibitor bound VIM1 | | Descriptor: | (2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, MAGNESIUM ION, ... | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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8FLZ
 | | HIV-1 gp120 complex with CJF-III-049-S | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM5
 | | HIV-1 gp120 complex with DY-III-065 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,3,3-trifluoropropyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate, Envelope glycoprotein gp120 | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM7
 | | HIV-1 gp120 complex with CJF-III-192 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, benzyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5V9U
 | | Crystal Structure of small molecule ARS-1620 covalently bound to K-Ras G12C | | Descriptor: | (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one, CALCIUM ION, GLYCEROL, ... | | Authors: | Janes, M.R, Zhang, J, Li, L.-S, Hansen, R, Peters, U, Guo, X, Chen, Y, Babbar, A, Firdaus, S.J, Feng, J, Chen, J.H, Li, S, Brehmer, D, Darjania, L, Li, S, Long, Y.O, Thach, C, Liu, Y, Zarieh, A, Ely, T, Kucharski, J.M, Kessler, L.V, Wu, T, Wang, Y, Yao, Y, Deng, X, Zarrinkar, P, Dashyant, D, Lorenzi, M.V, Hu-Lowe, D, Patricelli, M.P, Ren, P, Liu, Y. | | Deposit date: | 2017-03-23 | | Release date: | 2018-02-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Targeting KRAS Mutant Cancers with a Covalent G12C-Specific Inhibitor.
Cell, 172, 2018
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8FLY
 | | HIV-1 gp120 complex with BNM-III-170 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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