7SX5
 
 | | Crystal structure of ligase I with nick duplexes containing mismatch A:C | | Descriptor: | ADENOSINE MONOPHOSPHATE, DNA chain 1, DNA chain 2, ... | | Authors: | Tang, Q, Gulkis, M, McKenna, R, Caglayan, M. | | Deposit date: | 2021-11-22 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structures of LIG1 that engage with mutagenic mismatches inserted by pol beta in base excision repair.
Nat Commun, 13, 2022
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7SXE
 | | Crystal structure of ligase I with nick duplexes containing cognate G:T | | Descriptor: | ADENOSINE MONOPHOSPHATE, DNA chain 1, DNA chain 2, ... | | Authors: | Tang, Q, Gulkis, M, McKenna, R, Caglayan, M. | | Deposit date: | 2021-11-22 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structures of LIG1 that engage with mutagenic mismatches inserted by pol beta in base excision repair.
Nat Commun, 13, 2022
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7SUM
 | | Crystal structure of human ligase I with nick duplexes containing cognate A:T | | Descriptor: | ADENOSINE MONOPHOSPHATE, DNA ligase 1, DNA(5'-*GP*CP*TP*GP*AP*TP*GP*CP*GP*TP*A-3'), ... | | Authors: | Tang, Q, Gulkis, M, McKenna, R, Caglayan, M. | | Deposit date: | 2021-11-17 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structures of LIG1 that engage with mutagenic mismatches inserted by pol beta in base excision repair.
Nat Commun, 13, 2022
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4ZX0
 | | Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor | | Descriptor: | Carbonic anhydrase 2, GLYCEROL, ZINC ION, ... | | Authors: | Mahon, B.P, Lomelino, C.L, Pinard, M.A, McKenna, R. | | Deposit date: | 2015-05-19 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX using Structure-Activity Relationships of Glucosyl-Based Sulfamates
J. Med. Chem., 58, 2015
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5C8I
 | | Joint X-ray/neutron structure of Human Carbonic Anhydrase II in complex with Methazolamide | | Descriptor: | Carbonic anhydrase 2, N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide, ZINC ION | | Authors: | Aggarwal, M, Kovalevsky, A.Y, Fisher, S.Z, McKenna, R. | | Deposit date: | 2015-06-25 | | Release date: | 2016-07-20 | | Last modified: | 2024-03-06 | | Method: | NEUTRON DIFFRACTION (1.56 Å), X-RAY DIFFRACTION | | Cite: | Neutron structure of human carbonic anhydrase II in complex with methazolamide: mapping the solvent and hydrogen-bonding patterns of an effective clinical drug.
IUCrJ, 3, 2016
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4ZWY
 | | Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor | | Descriptor: | (6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-L-altritol, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Mahon, B.P, Lomelino, C.L, Driscoll, J.M, McKenna, R. | | Deposit date: | 2015-05-19 | | Release date: | 2015-08-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates.
J.Med.Chem., 58, 2015
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4ZX1
 | | Engineered Carbonic Anhydrase IX mimic in complex with a glucosyl sulfamate inhibitor | | Descriptor: | (6R)-5-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Mahon, B.P, Lomelino, C.L, Salguero, A.L, McKenna, R. | | Deposit date: | 2015-05-20 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX using Structure-Activity Relationships of Glucosyl-Based Sulfamates
J. Med. Chem., 58, 2015
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4ZWX
 | | Engineered Carbonic Anhydrase IX mimic in complex with glucosyl sulfamate inhibitor | | Descriptor: | (1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Mahon, B.P, Lomelino, C.L, Salguero, A.L, McKenna, R. | | Deposit date: | 2015-05-19 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.696 Å) | | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates.
J.Med.Chem., 58, 2015
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5BQ1
 | | Capturing Carbon Dioxide in beta Carbonic Anhydrase | | Descriptor: | CARBON DIOXIDE, Carbonic anhydrase, ZINC ION | | Authors: | Aggarwal, M, Chua, T.K, Pinard, M.A, Szebenyi, D.M, McKenna, R. | | Deposit date: | 2015-05-28 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Carbon Dioxide "Trapped" in a beta-Carbonic Anhydrase.
Biochemistry, 54, 2015
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8EU6
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8EU7
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8EU5
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2FNM
 | | Activation of human carbonic anhdyrase II by exogenous proton donors | | Descriptor: | ZINC ION, carbonic anhydrase 2 | | Authors: | Bhatt, D, Fisher, S.Z, Tu, C, McKenna, R, Silverman, D.N. | | Deposit date: | 2006-01-11 | | Release date: | 2006-11-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Location of binding sites in small molecule rescue of human carbonic anhydrase II.
Biophys.J., 92, 2007
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5KQZ
 | | Protease E35D-CaP2 | | Descriptor: | N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide, Protease | | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
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5KQY
 | | Protease E35D-DRV | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease E35D-DRV | | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
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5KR1
 | | Protease PR5-DRV | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease PR5-DRV | | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
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5KR2
 | | Protease PR5-SQV | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Protease PR5-SQV | | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
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5KR0
 | | Protease E35D-APV | | Descriptor: | GLYCEROL, Protease E35D-APV, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
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8FZ0
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2FNK
 | | Activation of Human Carbonic Anhydrase II by exogenous proton donors | | Descriptor: | Carbonic anhydrase 2, ZINC ION | | Authors: | Bhatt, D, Fisher, S.Z, Tu, C, McKenna, R, Silverman, D.N. | | Deposit date: | 2006-01-11 | | Release date: | 2006-11-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Location of binding sites in small molecule rescue of human carbonic anhydrase II.
Biophys.J., 92, 2007
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2FNN
 | | Activation of human carbonic anhydrase II by exogenous proton donors | | Descriptor: | 4-METHYLIMIDAZOLE, Carbonic Anhydrase 2, ZINC ION | | Authors: | Bhatt, D, Fisher, S.Z, Tu, C, McKenna, R, Silverman, D.N. | | Deposit date: | 2006-01-11 | | Release date: | 2006-11-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Location of binding sites in small molecule rescue of human carbonic anhydrase II.
Biophys.J., 92, 2007
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8FYW
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8FZN
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5KQX
 | | Protease E35D-SQV | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Protease E35D-SQV | | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
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2HFW
 | | Structural and kinetic analysis of proton shuttle residues in the active site of human carbonic anhydrase III | | Descriptor: | Carbonic anhydrase 3, ZINC ION | | Authors: | Elder, I, Fisher, S.Z, Laipis, P.J, Tu, C.K, McKenna, R, Silverman, D.N. | | Deposit date: | 2006-06-26 | | Release date: | 2007-05-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and kinetic analysis of proton shuttle residues in the active site of human carbonic anhydrase III.
Proteins, 68, 2007
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