7Z74
 
 | | PI3KC2a core in complex with PITCOIN2 | | Descriptor: | 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, ~{N}-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide | | Authors: | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | | Deposit date: | 2022-03-15 | | Release date: | 2022-08-31 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha.
Nat.Chem.Biol., 19, 2023
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4O4Q
 | | Crystal structure of the complex formed between type 1 ribosome inactivating protein and uridine diphosphate at 1.81 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, URIDINE-5'-DIPHOSPHATE, ... | | Authors: | Yamini, S, Pandey, S, Bhushan, A, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2013-12-19 | | Release date: | 2014-01-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Crystal structure of the complex formed between type 1 ribosome inactivating protein and uridine diphosphate at 1.81 A resolution
To be Published
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3ILK
 | | The structure of a probable methylase family protein from Haemophilus influenzae Rd KW20 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, SULFATE ION, ... | | Authors: | Tan, K, Li, H, Buck, K, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-08-07 | | Release date: | 2009-09-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | The structure of a probable methylase family protein from Haemophilus influenzae Rd KW20
To be Published
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5AGI
 | | Crystal structure of the LeuRS editing domain of Candida albicans Mutant K510A in complex with the adduct formed by AN2690-AMP | | Descriptor: | GLYCEROL, POTENTIAL CYTOSOLIC LEUCYL TRNA SYNTHETASE, [(6-AMINO-9H-PURIN-9-YL)-[5-FLUORO-1,3-DIHYDRO-1-HYDROXY-2,1-BENZOXABOROLE]-4'YL]METHYL DIHYDROGEN PHOSPHATE | | Authors: | Zhao, H, Palencia, A, Seiradake, E, Ghaemi, Z, Luthey-Schulten, Z, Cusack, S, Martinis, S.A. | | Deposit date: | 2015-02-02 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Analysis of the Resistance Mechanism of a Benzoxaborole Inhibitor Reveals Insight Into the Leucyl-tRNA Synthetase Editing Mechanism.
Acs Chem.Biol., 10, 2015
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7Z75
 | | PI3KC2a core in complex with PITCOIN3 | | Descriptor: | 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, SULFATE ION, ... | | Authors: | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | | Deposit date: | 2022-03-15 | | Release date: | 2022-08-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha.
Nat.Chem.Biol., 19, 2023
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3MVL
 | | P38 Alpha Map Kinase complexed with pyrrolotriazine inhibitor 7K | | Descriptor: | 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Sack, J.S. | | Deposit date: | 2010-05-04 | | Release date: | 2010-10-13 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of 4-(5-(Cyclopropylcarbamoyl)-2-Methylphenylamino)-5-Methyl-Npropylpyrrolo[1,2-F][1,2,4] Triazine-6-Carboxamide (Bms-582949), a Clinical P38 Map Kinase Inhibitor for the Treatment of Inflammatory Diseases
J.Med.Chem., 53, 2010
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5AL4
 | | Crystal structure of TNKS2 in complex with 2-(4-methylpiperazin-1-yl)- 3,4,5,6,7,8-hexahydroquinazolin-4-one | | Descriptor: | 2-(4-METHYLPIPERAZIN-1-YL)-3,4,5,6,7,8-HEXAHYDROQUINAZOLIN-4-ONE, GLYCEROL, SULFATE ION, ... | | Authors: | Nkizinkiko, Y, Lehtio, L. | | Deposit date: | 2015-03-06 | | Release date: | 2015-07-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Potent and Selective Nonplanar Tankyrase Inhibiting Nicotinamide Mimics.
Bioorg.Med.Chem., 23, 2015
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4PPF
 | | Mycobacterium tuberculosis RecA citrate bound low temperature structure IIA-N | | Descriptor: | 1,2-ETHANEDIOL, CITRATE ANION, Protein RecA, ... | | Authors: | Chandran, A.V, Prabu, J.R, Patil, N.K, Muniyappa, K, Vijayan, M. | | Deposit date: | 2014-02-26 | | Release date: | 2015-03-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural studies on Mycobacterium tuberculosis RecA: Molecular plasticity and interspecies variability
J.Biosci., 40, 2015
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4O7F
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SB-251527 | | Descriptor: | 1,2-ETHANEDIOL, 4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-(2-methoxyphenoxy)pyrimidine, Bromodomain-containing protein 4, ... | | Authors: | Ember, S.W, Zhu, J.-Y, Watts, C, Schonbrunn, E. | | Deposit date: | 2013-12-24 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
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4O72
 | | Crystal structure of the first bromodomain of human BRD4 in complex with NU7441 | | Descriptor: | 1,2-ETHANEDIOL, 8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one, Bromodomain-containing protein 4, ... | | Authors: | Zhu, J.-Y, Ember, S.W, Watts, C, Schonbrunn, E. | | Deposit date: | 2013-12-24 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
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7G1Y
 | | Crystal Structure of human FABP4 in complex with 2-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid | | Descriptor: | 2-{[(3-methoxyphenyl)sulfanyl]methyl}-1,3-thiazole-4-carboxylic acid, FORMIC ACID, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Grenz-Achim, K, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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5R5C
 | | PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13956a | | Descriptor: | 1-[(4-fluorophenyl)methyl]benzimidazole, DIMETHYL SULFOXIDE, Uridine diphosphate glucose pyrophosphatase NUDT22 | | Authors: | Diaz-Saez, L, Talon, R, Krojer, T, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Huber, K.V.M. | | Deposit date: | 2020-02-28 | | Release date: | 2020-07-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5VPS
 | | Crystal structure of an SDR from Burkholderia ambifaria in complex with NADPH with a TCEP adduct | | Descriptor: | 1,2-ETHANEDIOL, Short-chain dehydrogenase/reductase SDR, [(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]piperidin-4-yl]-tris(3-hydroxy-3-oxopropyl)phosphanium | | Authors: | Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2017-05-05 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Cautionary Tale of Using Tris(alkyl)phosphine Reducing Agents with NAD+-Dependent Enzymes.
Biochemistry, 2020
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7FY7
 | | Crystal Structure of human FABP4 in complex with 2-(indole-1-carbonylamino)benzoic acid, i.e. SMILES c12N(C(=O)Nc3c(cccc3)C(=O)O)C=Cc1cccc2 with IC50=26.3725 microM | | Descriptor: | 2-[(2,3-dihydro-1H-indole-1-carbonyl)amino]benzoic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Ning, R, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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1YZE
 | | Crystal structure of the N-terminal domain of USP7/HAUSP. | | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Saridakis, V, Sheng, Y, Sarkari, F, Holowaty, M.N, Shire, K, Nguyen, T, Zhang, R.G, Liao, J, Lee, W, Edwards, A.M, Arrowsmith, C.H, Frappier, L. | | Deposit date: | 2005-02-28 | | Release date: | 2005-04-05 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of the p53 binding domain of HAUSP/USP7 bound to Epstein-Barr nuclear antigen 1 implications for EBV-mediated immortalization.
Mol.Cell, 18, 2005
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1I8Y
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2JX1
 | | Structure of the fifth zinc finger of Myelin Transcription Factor 1 in complex with RARE DNA | | Descriptor: | DNA (5'-D(*DAP*DCP*DCP*DGP*DAP*DAP*DAP*DGP*DTP*DTP*DCP*DAP*DC)-3'), DNA (5'-D(*DGP*DTP*DGP*DAP*DAP*DCP*DTP*DTP*DTP*DCP*DGP*DGP*DT)-3'), Myelin transcription factor 1 | | Authors: | Gamsjaeger, R, Swanton, M.K, Kobus, F.J, Lehtomaki, E, Lowry, J.A, Kwan, A.H, Matthews, J.M, Mackay, J.P. | | Deposit date: | 2007-11-01 | | Release date: | 2007-12-11 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structure of the fifth zinc finger of Myelin Transcription Factor 1 in complex with RARE DNA
To be Published
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7G15
 | | Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with rac-(1R,2S)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1CC[C@H]([C@H](C1)C(=O)O)COc1cc(c(cc1)Cl)Cl with IC50=6.03742 microM | | Descriptor: | (1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Buettelmann, B, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7FZT
 | | Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with rac-(1R,2S)-2-[(3,4-dichlorobenzoyl)amino]cyclohexane-1-carboxylic acid, i.e. SMILES C1CC[C@@H]([C@@H](C1)C(=O)O)NC(=O)c1cc(c(cc1)Cl)Cl with IC50=15.8182 microM | | Descriptor: | (1R,2S)-2-(3,4-dichlorobenzamido)cyclohexane-1-carboxylic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Buettelmann, B, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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6USM
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5AP6
 | | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DUAL SPECIFICITY PROTEIN KINASE TTK, ... | | Authors: | Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.M, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R, Linardopoulos, S. | | Deposit date: | 2015-09-14 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Cancer Res., 75, 2015
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5B0Q
 | | beta-1,2-Mannobiose phosphorylase from Listeria innocua - mannose complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Lin0857 protein, SULFATE ION, ... | | Authors: | Tsuda, T, Arakawa, T, Fushinobu, S. | | Deposit date: | 2015-11-02 | | Release date: | 2015-12-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Characterization and crystal structure determination of beta-1,2-mannobiose phosphorylase from Listeria innocua
Febs Lett., 589, 2015
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5VCZ
 | | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Bosutinib isomer | | Descriptor: | 1,2-ETHANEDIOL, 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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6C86
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4FC0
 | | Crystal Structure of Human Kinase Domain of B-raf with a DFG-out Inhibitor | | Descriptor: | 2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Yano, J.K, Aertgeerts, K. | | Deposit date: | 2012-05-23 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Design and synthesis of novel DFG-out RAF/vascular endothelial growth factor receptor 2 (VEGFR2) inhibitors: 3. Evaluation of 5-amino-linked thiazolo[5,4-d]pyrimidine and thiazolo[5,4-b]pyridine derivatives.
Bioorg.Med.Chem., 20, 2012
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