3U2S
 
 | | Crystal Structure of PG9 Fab in Complex with V1V2 Region from HIV-1 strain ZM109 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | | Authors: | McLellan, J.S, Pancera, M, Kwong, P.D. | | Deposit date: | 2011-10-04 | | Release date: | 2011-11-30 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.797 Å) | | Cite: | Structure of HIV-1 gp120 V1/V2 domain with broadly neutralizing antibody PG9.
Nature, 480, 2011
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7WP3
 | | Crystal structure of the complex of proliferating cell nuclear antigen (PCNA) from Leishmania donovani with 1,5-Bis (4-amidinophenoxy) pentane (PNT) at 2.95 A resolution | | Descriptor: | 1,5-BIS(4-AMIDINOPHENOXY)PENTANE, Proliferating cell nuclear antigen | | Authors: | Ahmad, M.I, Yadav, S.P, Singh, P.K, Sharma, P, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2022-01-22 | | Release date: | 2022-06-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.954 Å) | | Cite: | Crystal structure of the complex of proliferating cell nuclear antigen (PCNA) from Leishmania donovani with 1,5-Bis (4-amidinophenoxy) pentane (PNT) at 2.95 A resolution
To Be Published
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4EP2
 | | Crystal Structure of inactive single chain wild-type HIV-1 Protease in Complex with the substrate RT-RH | | Descriptor: | GLYCEROL, PHOSPHATE ION, protease, ... | | Authors: | Schiffer, C.A, Mittal, S. | | Deposit date: | 2012-04-16 | | Release date: | 2012-06-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural, kinetic, and thermodynamic studies of specificity designed HIV-1 protease.
Protein Sci., 21, 2012
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9CZX
 | | HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 21 | | Descriptor: | 4-[(1R)-1-aminopropyl]-2-{6-[(4S,5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-yl}-6-[(2R)-2-methylpyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one, CHLORIDE ION, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Johnson, E, Mc Tigue, M. | | Deposit date: | 2024-08-05 | | Release date: | 2024-12-18 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (1.464 Å) | | Cite: | Discovery of PF-07265028, A Selective Small Molecule Inhibitor of Hematopoietic Progenitor Kinase 1 (HPK1) for the Treatment of Cancer.
J.Med.Chem., 67, 2024
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1TH6
 | | Crystal structure of phospholipase A2 in complex with atropine at 1.23A resolution | | Descriptor: | (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE, Phospholipase A2, SULFATE ION | | Authors: | Singh, N, Pal, A, Jabeen, T, Sharma, S, Perbandt, M, Betzel, C, Singh, T.P. | | Deposit date: | 2004-06-01 | | Release date: | 2004-06-15 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Crystal structure of phospholipase A2 in complex with atropine at 1.23A resolution
To be Published
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4EF6
 | | Crystal Structure of Mycobacterium tuberculosis Pantothenate synthetase in complex with fragment 1 | | Descriptor: | 1,2-ETHANEDIOL, 3-(1,3-benzodioxol-5-yl)propanoic acid, ETHANOL, ... | | Authors: | Silvestre, H.L, Ciulli, A, Abell, C, Blundell, T. | | Deposit date: | 2012-03-29 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Proc.Natl.Acad.Sci.USA, 110, 2013
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1TIV
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6NLI
 | | 1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 11) | | Descriptor: | 4-{[(2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... | | Authors: | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | | Deposit date: | 2019-01-08 | | Release date: | 2019-05-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.
J.Am.Chem.Soc., 141, 2019
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4YQM
 | | Glutathione S-transferase Omega 1 bound to covalent inhibitor C1-27 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide, Glutathione S-transferase omega-1 | | Authors: | Stuckey, J.A. | | Deposit date: | 2015-03-13 | | Release date: | 2016-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor.
Nat Commun, 7, 2016
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2YNI
 | | HIV-1 Reverse Transcriptase in complex with inhibitor GSK952 | | Descriptor: | 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxamide, D(-)-TARTARIC ACID, MAGNESIUM ION, ... | | Authors: | Chong, P, Sebahar, P, Youngman, M, Garrido, D, Zhang, H, Stewart, E.L, Nolte, R.T, Wang, L, Ferris, R.G, Edelstein, M, Weaver, K, Mathis, A, Peat, A. | | Deposit date: | 2012-10-15 | | Release date: | 2013-01-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Rational Design of Potent Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase.
J.Med.Chem., 55, 2012
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6NSL
 | | CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound-6c AKA 6-((1-(4-CYANOPHENY L)-2-OXO-1,2-DIHYDRO-3-PYRIDINYL)AMINO)-N-CYCLOPROPYL-8-(M ETHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBOXAMIDE | | Descriptor: | 6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION | | Authors: | Muckelbauer, J.M, Khan, J.A. | | Deposit date: | 2019-01-25 | | Release date: | 2020-01-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Identification of Imidazo[1,2-b]pyridazine Derivatives as Potent, Selective, and Orally Active Tyk2 JH2 Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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2YNF
 | | HIV-1 Reverse Transcriptase Y188L mutant in complex with inhibitor GSK560 | | Descriptor: | 2-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5-carboxamide, D(-)-TARTARIC ACID, MAGNESIUM ION, ... | | Authors: | Chong, P, Sebahar, P, Youngman, M, Garrido, D, Zhang, H, Stewart, E.L, Nolte, R.T, Wang, L, Ferris, R.G, Edelstein, M, Weaver, K, Mathis, A, Peat, A. | | Deposit date: | 2012-10-14 | | Release date: | 2013-01-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Rational Design of Potent Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase.
J.Med.Chem., 55, 2012
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4YTR
 | | Crystal structure of D-tagatose 3-epimerase C66S from Pseudomonas cichorii in complex with 1-deoxy L-tagatose | | Descriptor: | 1-deoxy-L-tagatose, 1-deoxy-beta-L-tagatopyranose, D-tagatose 3-epimerase, ... | | Authors: | Yoshida, H, Yoshihara, A, Ishii, T, Izumori, K, Kamitori, S. | | Deposit date: | 2015-03-18 | | Release date: | 2016-03-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | X-ray structures of the Pseudomonas cichorii D-tagatose 3-epimerase mutant form C66S recognizing deoxy sugars as substrates
Appl. Microbiol. Biotechnol., 100, 2016
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2YNG
 | | HIV-1 Reverse Transcriptase in complex with inhibitor GSK560 | | Descriptor: | 2-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5-carboxamide, MAGNESIUM ION, P51 RT, ... | | Authors: | Chong, P, Sebahar, P, Youngman, M, Garrido, D, Zhang, H, Stewart, E.L, Nolte, R.T, Wang, L, Ferris, R.G, Edelstein, M, Weaver, K, Mathis, A, Peat, A. | | Deposit date: | 2012-10-14 | | Release date: | 2013-01-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Rational Design of Potent Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase.
J.Med.Chem., 55, 2012
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1TTM
 | | Human carbonic anhydrase II complexed with 667-coumate | | Descriptor: | 6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA[C][1]BENZOPYRAN-3-O-SULFAMATE, Carbonic anhydrase II, ZINC ION | | Authors: | Lloyd, M.D, Pederick, R.L, Natesh, R, Woo, L.W.L, Purohit, A, Reed, M.J, Acharya, K.R, Potter, B.V.L. | | Deposit date: | 2004-06-23 | | Release date: | 2004-10-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of human carbonic anhydrase II at 1.95 A resolution in complex with 667-coumate, a novel anti-cancer agent
Biochem.J., 385, 2005
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4YDF
 | | Crystal structure of compound 9 in complex with HTLV-1 Protease | | Descriptor: | HTLV-1 Protease, N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide, SULFATE ION | | Authors: | Kuhnert, M, Blum, A, Steuber, H, Diederich, W.E. | | Deposit date: | 2015-02-22 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.804 Å) | | Cite: | Privileged Structures Meet Human T-Cell Leukemia Virus-1 (HTLV-1): C2-Symmetric 3,4-Disubstituted Pyrrolidines as Nonpeptidic HTLV-1 Protease Inhibitors.
J.Med.Chem., 58, 2015
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2YNH
 | | HIV-1 Reverse Transcriptase in complex with inhibitor GSK500 | | Descriptor: | 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-2-(hydroxymethyl)-1H-imidazole-5-carboxamide, D(-)-TARTARIC ACID, P51 RT, ... | | Authors: | Chong, P, Sebahar, P, Youngman, M, Garrido, D, Zhang, H, Stewart, E.L, Nolte, R.T, Wang, L, Ferris, R.G, Edelstein, M, Weaver, K, Mathis, A, Peat, A. | | Deposit date: | 2012-10-14 | | Release date: | 2013-01-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Rational Design of Potent Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase.
J.Med.Chem., 55, 2012
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2YKN
 | | Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with a Difluoromethylbenzoxazole (DFMB) Pyrimidine Thioether derivative, a non-nucleoside RT inhibitor (NNRTI) | | Descriptor: | 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE, CALCIUM ION, REVERSE TRANSCRIPTASE/RIBONUCLEASE H | | Authors: | Boyer, J, Arnoult, E, Medebielle, M, Guillemont, J, Unge, T, Unge, J, Jochmans, D. | | Deposit date: | 2011-05-28 | | Release date: | 2011-08-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Difluoromethylbenzoxazole Pyrimidine Thioether Derivatives: A Novel Class of Potent Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors.
J.Med.Chem., 54, 2011
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4YTQ
 | | Crystal structure of D-tagatose 3-epimerase C66S from Pseudomonas cichorii in complex with 1-deoxy D-tagatose | | Descriptor: | 1-deoxy-D-tagatose, 1-deoxy-alpha-D-tagatopyranose, D-tagatose 3-epimerase, ... | | Authors: | Yoshida, H, Yoshihara, A, Ishii, T, Izumori, K, Kamitori, S. | | Deposit date: | 2015-03-18 | | Release date: | 2016-03-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | X-ray structures of the Pseudomonas cichorii D-tagatose 3-epimerase mutant form C66S recognizing deoxy sugars as substrates
Appl. Microbiol. Biotechnol., 100, 2016
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4EWO
 | | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | | Descriptor: | Beta-secretase 1, N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide | | Authors: | Borkakoti, N, Lindberg, J, Derbyshire, D. | | Deposit date: | 2012-04-27 | | Release date: | 2012-10-31 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates.
Bioorg.Med.Chem.Lett., 22, 2012
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4YTS
 | | Crystal structure of D-tagatose 3-epimerase C66S from Pseudomonas cichorii in complex with 1-deoxy 3-keto D-galactitol | | Descriptor: | 1-deoxy-D-xylo-hex-3-ulose, 1-deoxy-alpha-D-xylo-hex-3-ulofuranose, D-tagatose 3-epimerase, ... | | Authors: | Yoshida, H, Yoshihara, A, Ishii, T, Izumori, K, Kamitori, S. | | Deposit date: | 2015-03-18 | | Release date: | 2016-03-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | X-ray structures of the Pseudomonas cichorii D-tagatose 3-epimerase mutant form C66S recognizing deoxy sugars as substrates
Appl. Microbiol. Biotechnol., 100, 2016
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6NLG
 | | 1.50 A resolution structure of BfrB (C89S/K96C) from Pseudomonas aeruginosa in complex with a small molecule fragment (analog 1) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-hydroxy-1H-isoindole-1,3(2H)-dione, Bacterioferritin, ... | | Authors: | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | | Deposit date: | 2019-01-08 | | Release date: | 2019-05-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.
J.Am.Chem.Soc., 141, 2019
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4EXG
 | | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | | Descriptor: | Beta-secretase 1, N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide | | Authors: | Borkakoti, N, Lindberg, J, Derbyshire, D. | | Deposit date: | 2012-04-30 | | Release date: | 2012-10-31 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates.
Bioorg.Med.Chem.Lett., 22, 2012
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6NBQ
 | | T.elongatus NDH (data-set 1) | | Descriptor: | IRON/SULFUR CLUSTER, NAD(P)H-quinone oxidoreductase chain 4 1, NAD(P)H-quinone oxidoreductase subunit 2, ... | | Authors: | Laughlin, T.G, Bayne, A, Trempe, J.-F, Savage, D.F, Davies, K.M. | | Deposit date: | 2018-12-09 | | Release date: | 2019-02-27 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structure of the complex I-like molecule NDH of oxygenic photosynthesis.
Nature, 566, 2019
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2MWK
 | | Family 1 Carbohydrate-Binding Module from Trichoderma reesei Cel7A with O-mannose residues at Thr1, Ser3, and Ser14 | | Descriptor: | Exoglucanase 1, alpha-D-mannopyranose | | Authors: | Happs, R.M, Chen, L, Resch, M.G, Davis, M.F, Beckham, G.T, Tan, Z, Crowley, M.F. | | Deposit date: | 2014-11-12 | | Release date: | 2015-09-02 | | Last modified: | 2024-11-20 | | Method: | SOLUTION NMR | | Cite: | O-glycosylation effects on family 1 carbohydrate-binding module solution structures.
Febs J., 282, 2015
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