4LAG
 
 | | Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines | | Descriptor: | 6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hilgers, M.T. | | Deposit date: | 2013-06-19 | | Release date: | 2014-02-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines.
J.Med.Chem., 57, 2014
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3W87
 | | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-103 | | Descriptor: | 1,2-ETHANEDIOL, 5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, CACODYLATE ION, ... | | Authors: | Inaoka, D.K, Hashimoto, S, Rocha, J.R, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Kuranaga, T, Shiba, T, Balogun, E.O, Sakamoto, K, Suzuki, S, Montanari, C.A, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | | Deposit date: | 2013-03-12 | | Release date: | 2014-04-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-103
To be Published
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3AXE
 | | The truncated Fibrobacter succinogenes 1,3-1,4-beta-D-glucanase V18Y/W203Y in complex with cellotetraose (cellobiose density was observed) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-glucanase, CALCIUM ION, ... | | Authors: | Huang, J.W, Cheng, Y.S, Ko, T.P, Lin, C.Y, Lai, H.L, Chen, C.C, Ma, Y, Huang, C.H, Zheng, Y, Liu, J.R, Guo, R.T. | | Deposit date: | 2011-04-04 | | Release date: | 2012-02-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Rational design to improve thermostability and specific activity of the truncated Fibrobacter succinogenes 1,3-1,4-beta-D-glucanase
Appl.Microbiol.Biotechnol., 94, 2012
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6D0P
 | | 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3-dioxygenase from Acinetobacter baumannii | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Minasov, G, Shuvalova, L, Brunzelle, J.S, Dubrovska, I, Kiryukhina, O, Endres, M, Anderson, W.F, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-04-10 | | Release date: | 2018-04-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3-dioxygenase from Acinetobacter baumannii
To be Published
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3VBW
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3VNT
 | | Crystal Structure of the Kinase domain of Human VEGFR2 with a [1,3]thiazolo[5,4-b]pyridine derivative | | Descriptor: | 1,2-ETHANEDIOL, 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide, Vascular endothelial growth factor receptor 2 | | Authors: | Oki, H. | | Deposit date: | 2012-01-17 | | Release date: | 2012-04-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Design and synthesis of novel DFG-out RAF/vascular endothelial growth factor receptor 2 (VEGFR2) inhibitors. 1. Exploration of [5,6]-fused bicyclic scaffolds
J.Med.Chem., 55, 2012
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3VO3
 | | Crystal Structure of the Kinase domain of Human VEGFR2 with imidazo[1,2-b]pyridazine derivative | | Descriptor: | 1,2-ETHANEDIOL, N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide, Vascular endothelial growth factor receptor 2 | | Authors: | Oki, H, Okada, K. | | Deposit date: | 2012-01-19 | | Release date: | 2013-03-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of N-[5-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-2-methylphenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide (TAK-593), a highly potent VEGFR2 kinase inhibitor
Bioorg.Med.Chem., 21, 2013
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6CFP
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6UTB
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6USW
 | | CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH (S)-MCG-IV-210 | | Descriptor: | (3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | | Deposit date: | 2019-10-28 | | Release date: | 2020-10-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The HIV-1 Env gp120 Inner Domain Shapes the Phe43 Cavity and the CD4 Binding Site.
Mbio, 11, 2020
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6CI9
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6UTD
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6UT1
 | | CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH BNM-III-170 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 LM/HS clade A/E CRF01 gp120 core, ... | | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | | Deposit date: | 2019-10-29 | | Release date: | 2020-10-07 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | The HIV-1 Env gp120 Inner Domain Shapes the Phe43 Cavity and the CD4 Binding Site.
Mbio, 11, 2020
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4UAT
 | | Crystal structure of CbbY (mutant D10N) from Rhodobacter sphaeroides in complex with Xylulose-(1,5)bisphosphate, crystal form I | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, Protein CbbY, ... | | Authors: | Bracher, A, Sharma, A, Starling-Windhof, A, Hartl, F.U, Hayer-Hartl, M. | | Deposit date: | 2014-08-11 | | Release date: | 2014-12-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Degradation of potent Rubisco inhibitor by selective sugar phosphatase.
Nat.Plants, 1, 2015
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4UAU
 | | Crystal structure of CbbY (mutant D10N) from Rhodobacter sphaeroides in complex with Xylulose-(1,5)bisphosphate, crystal form II | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, Protein CbbY, ... | | Authors: | Bracher, A, Sharma, A, Starling-Windhof, A, Hartl, F.U, Hayer-Hartl, M. | | Deposit date: | 2014-08-11 | | Release date: | 2014-12-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Degradation of potent Rubisco inhibitor by selective sugar phosphatase.
Nat.Plants, 1, 2015
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4UMX
 | | IDH1 R132H in complex with cpd 1 | | Descriptor: | 2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol, GLYCEROL, ISOCITRATE DEHYDROGENASE [NADP] CYTOPLASMIC, ... | | Authors: | Mathieu, M, Marquette, J.P. | | Deposit date: | 2014-05-22 | | Release date: | 2014-11-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Selective Inhibition of Mutant Isocitrate Dehydrogenase 1 (Idh1) Via Disruption of a Metal Binding Network by an Allosteric Small Molecule.
J.Biol.Chem., 290, 2015
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6JO3
 | | Crystal structure of (S)-3-O-geranylgeranylglyceryl phosphate synthase from Thermoplasma acidophilum in complex with substrate sn-glycerol-1-phosphate | | Descriptor: | Geranylgeranylglyceryl phosphate synthase, SN-GLYCEROL-1-PHOSPHATE | | Authors: | Nemoto, N, Miyazono, K, Tanokura, M, Yamagishi, A. | | Deposit date: | 2019-03-20 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structure of (S)-3-O-geranylgeranylglyceryl phosphate synthase from Thermoplasma acidophilum in complex with the substrate sn-glycerol 1-phosphate.
Acta Crystallogr.,Sect.F, 75, 2019
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4UEK
 | | Galactitol-1-phosphate 5-dehydrogenase from E. coli with Tris within the active site. | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GALACTITOL-1-PHOSPHATE 5-DEHYDROGENASE, ZINC ION | | Authors: | Benavente, R, Esteban-Torres, M, Kohring, G.W, Cortes-Cabrera, A, Gago, F, Acebron, I, de las Rivas, B, Munoz, R, Mancheno, J.M. | | Deposit date: | 2014-12-18 | | Release date: | 2015-07-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Enantioselective Oxidation of Galactitol 1-Phosphate by Galactitol-1-Phosphate 5-Dehydrogenase from Escherichia Coli
Acta Crystallogr.,Sect.D, 71, 2015
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4UEJ
 | | Closed state of galactitol-1-phosphate 5-dehydrogenase from E. coli in complex with glycerol. | | Descriptor: | GALACTITOL-1-PHOSPHATE 5-DEHYDROGENASE, GLYCEROL, ZINC ION | | Authors: | Benavente, R, Esteban-Torres, M, Kohring, G.W, Cortes-Cabrera, A, Gago, F, Acebron, I, de las Rivas, B, Munoz, R, Mancheno, J.M. | | Deposit date: | 2014-12-18 | | Release date: | 2015-07-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Enantioselective Oxidation of Galactitol 1-Phosphate by Galactitol-1-Phosphate 5-Dehydrogenase from Escherichia Coli
Acta Crystallogr.,Sect.D, 71, 2015
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6IKA
 | | HIV-1 reverse transcriptase with Q151M/G112S/D113A/Y115F/F116Y/F160L/I159L:DNA:entecavir-triphosphate ternary complex | | Descriptor: | DNA/RNA (38-MER), GLYCEROL, HIV-1 RT p51 subunit, ... | | Authors: | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | | Deposit date: | 2018-10-15 | | Release date: | 2019-01-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.598 Å) | | Cite: | Active-site deformation in the structure of HIV-1 RT with HBV-associated septuple amino acid substitutions rationalizes the differential susceptibility of HIV-1 and HBV against 4'-modified nucleoside RT inhibitors.
Biochem. Biophys. Res. Commun., 509, 2019
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6IK9
 | | HIV-1 reverse transcriptase with Q151M/G112S/D113A/Y115F/F116Y/F160L/I159L:DNA:dGTP ternary complex | | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA/RNA (38-MER), GLYCEROL, ... | | Authors: | Yasutake, Y, Hattori, S.I, Tamura, N, Maeda, K. | | Deposit date: | 2018-10-15 | | Release date: | 2019-01-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.435 Å) | | Cite: | Active-site deformation in the structure of HIV-1 RT with HBV-associated septuple amino acid substitutions rationalizes the differential susceptibility of HIV-1 and HBV against 4'-modified nucleoside RT inhibitors.
Biochem. Biophys. Res. Commun., 509, 2019
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9RCQ
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9UOA
 | | Crystal structure of HIV-1 Reverse Transcriptase RNase H domain complexed with a galloyl inhibitor | | Descriptor: | MANGANESE (II) ION, Reverse transcriptase/RNaseH, ZINC ION, ... | | Authors: | Wei, S, Fujimoto, K, Tang, K, Zhan, P, Menendez-Arias, L, Hoshino, T. | | Deposit date: | 2025-04-25 | | Release date: | 2025-05-14 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structural Analysis of HIV-1 RNase H Bound to a Galloyl Active Site Inhibitor and Computational Compound Modification.
Biochemistry, 64, 2025
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9RCP
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9QQT
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