3GD7
 
 | | Crystal structure of human NBD2 complexed with N6-Phenylethyl-ATP (P-ATP) | | Descriptor: | Fusion complex of Cystic fibrosis transmembrane conductance regulator, residues 1193-1427 and Maltose/maltodextrin import ATP-binding protein malK, residues 219-371, ... | | Authors: | Atwell, S, Antonysamy, S, Conners, K, Emtage, S, Gheyi, T, Lewis, H.A, Lu, F, Sauder, J.M, Wasserman, S.R, Zhao, X. | | Deposit date: | 2009-02-23 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of human NBD2 complexed with N6-Phenylethyl-ATP (P-ATP)
To be Published
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2O8M
 | | Crystal structure of the S139A mutant of Hepatitis C Virus NS3/4A protease | | Descriptor: | Protease, SODIUM ION, ZINC ION | | Authors: | Fischmann, T.O, Prongay, A.J, Madison, V.M, Yao, N. | | Deposit date: | 2006-12-12 | | Release date: | 2007-10-09 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization
J.Med.Chem., 50, 2007
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2PZE
 | | Minimal human CFTR first nucleotide binding domain as a head-to-tail dimer | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Atwell, S, Conners, K, Emtage, S, Gheyi, T, Glenn, N.R, Hendle, J, Lewis, H.A, Lu, F, Rodgers, L.A, Romero, R, Sauder, J.M, Smith, D, Tien, H, Wasserman, S.R, Zhao, X. | | Deposit date: | 2007-05-17 | | Release date: | 2007-10-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structures of a minimal human CFTR first nucleotide-binding domain as a monomer, head-to-tail homodimer, and pathogenic mutant.
Protein Eng.Des.Sel., 23, 2010
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2PZF
 | | Minimal human CFTR first nucleotide binding domain as a head-to-tail dimer with delta F508 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Atwell, S, Conners, K, Emtage, S, Gheyi, T, Glenn, N.R, Hendle, J, Lewis, H.A, Lu, F, Rodgers, L.A, Romero, R, Sauder, J.M, Smith, D, Tien, H, Wasserman, S.R, Zhao, X. | | Deposit date: | 2007-05-18 | | Release date: | 2007-10-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of a minimal human CFTR first nucleotide-binding domain as a monomer, head-to-tail homodimer, and pathogenic mutant.
Protein Eng.Des.Sel., 23, 2010
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2PZG
 | | Minimal human CFTR first nucleotide binding domain as a monomer | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, GLYCEROL, ... | | Authors: | Atwell, S, Conners, K, Emtage, S, Gheyi, T, Glenn, N.R, Hendle, J, Lewis, H.A, Lu, F, Rodgers, L.A, Romero, R, Sauder, J.M, Smith, D, Tien, H, Wasserman, S.R, Zhao, X. | | Deposit date: | 2007-05-18 | | Release date: | 2007-10-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures of a minimal human CFTR first nucleotide-binding domain as a monomer, head-to-tail homodimer, and pathogenic mutant.
Protein Eng.Des.Sel., 23, 2010
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1HWR
 | | MOLECULAR RECOGNITION OF CYCLIC UREA HIV PROTEASE INHIBITORS | | Descriptor: | HIV-1 PROTEASE, [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE | | Authors: | Chang, C.-H. | | Deposit date: | 1998-03-20 | | Release date: | 1999-03-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular recognition of cyclic urea HIV-1 protease inhibitors.
J.Biol.Chem., 273, 1998
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5FPT
 | | Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 2-(1-methyl-1H-indol-3-yl)acetic acid (AT3437) in an alternate binding site. | | Descriptor: | (1-methyl-1H-indol-3-yl)acetic acid, HEPATITIS C VIRUS FULL-LENGTH NS3 COMPLEX | | Authors: | Jhoti, H, Ludlow, R.F, Saini, H.K, Tickle, I.J, Verdonk, M, Pathuri, P, Williams, P.A. | | Deposit date: | 2015-12-02 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5FPS
 | | Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 3-aminobenzene-1,2-dicarboxylic acid (AT1246) in an alternate binding site. | | Descriptor: | 3-AMINOBENZENE-1,2-DICARBOXYLIC ACID, HEPATITIS C VIRUS FULL-LENGTH NS3 COMPLEX | | Authors: | Jhoti, H, Ludlow, R.F, Saini, H.K, Tickle, I.J, Verdonk, M, Williams, P.A. | | Deposit date: | 2015-12-02 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5FPY
 | | Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 5-bromo-1-methyl-1H-indole-2-carboxylic acid (AT21457) in an alternate binding site. | | Descriptor: | 5-bromo-1-methyl-1H-indole-2-carboxylic acid, SERINE PROTEASE NS3 | | Authors: | Davies, T.G, Jhoti, H, Ludlow, R.F, Saini, H.K, Tickle, I.J, Verdonk, M. | | Deposit date: | 2015-12-03 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
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1GDR
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1STD
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1RCE
 | | BULLFROG RED CELL L FERRITIN SULFATE/MN/PH 6.3 | | Descriptor: | L FERRITIN, TRIMETHYL GLYCINE | | Authors: | Trikha, J, Theil, E.C, Allewell, N.M. | | Deposit date: | 1995-08-04 | | Release date: | 1995-11-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | High resolution crystal structures of amphibian red-cell L ferritin: potential roles for structural plasticity and solvation in function.
J.Mol.Biol., 248, 1995
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1RCC
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1RCI
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1RCG
 | | BULLFROG RED CELL L FERRITIN SULFATE/MN/PH 6.3 | | Descriptor: | L FERRITIN, TRIMETHYL GLYCINE | | Authors: | Trikha, J, Theil, E.C, Allewell, N.M. | | Deposit date: | 1995-08-04 | | Release date: | 1995-11-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | High resolution crystal structures of amphibian red-cell L ferritin: potential roles for structural plasticity and solvation in function.
J.Mol.Biol., 248, 1995
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1RCD
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3PCF
 | | STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 3-FLURO-4-HYDROXYBENZOATE | | Descriptor: | 3-FLUORO-4-HYDROXYBENZOIC ACID, BETA-MERCAPTOETHANOL, FE (III) ION, ... | | Authors: | Orville, A.M, Elango, N, Lipscomb, J.D, Ohlendorf, D.H. | | Deposit date: | 1997-06-27 | | Release date: | 1998-01-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structures of competitive inhibitor complexes of protocatechuate 3,4-dioxygenase: multiple exogenous ligand binding orientations within the active site.
Biochemistry, 36, 1997
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3PCD
 | | PROTOCATECHUATE 3,4-DIOXYGENASE Y447H MUTANT | | Descriptor: | BETA-MERCAPTOETHANOL, CARBONATE ION, FE (III) ION, ... | | Authors: | Orville, A.M, Lipscomb, J.D, Ohlendorf, D.H. | | Deposit date: | 1997-11-24 | | Release date: | 1998-05-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The axial tyrosinate Fe3+ ligand in protocatechuate 3,4-dioxygenase influences substrate binding and product release: evidence for new reaction cycle intermediates.
Biochemistry, 37, 1998
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3PCA
 | | STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 3,4-DIHYDROXYBENZOATE | | Descriptor: | 3,4-DIHYDROXYBENZOIC ACID, BETA-MERCAPTOETHANOL, FE (III) ION, ... | | Authors: | Orville, A.M, Lipscomb, J.D, Ohlendorf, D.H. | | Deposit date: | 1997-07-18 | | Release date: | 1998-01-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of substrate and substrate analog complexes of protocatechuate 3,4-dioxygenase: endogenous Fe3+ ligand displacement in response to substrate binding.
Biochemistry, 36, 1997
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3PCI
 | | STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 3-IODO-4-HYDROXYBENZOATE | | Descriptor: | 3-IODO-4-HYDROXYBENZOIC ACID, BETA-MERCAPTOETHANOL, FE (III) ION, ... | | Authors: | Orville, A.M, Elango, N, Lipscomb, J.D, Ohlendorf, D.H. | | Deposit date: | 1997-07-02 | | Release date: | 1998-01-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structures of competitive inhibitor complexes of protocatechuate 3,4-dioxygenase: multiple exogenous ligand binding orientations within the active site.
Biochemistry, 36, 1997
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3PCN
 | | STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 3,4-DIHYDROXYPHENYLACETATE | | Descriptor: | 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID, BETA-MERCAPTOETHANOL, FE (III) ION, ... | | Authors: | Orville, A.M, Lipscomb, J.D, Ohlendorf, D.H. | | Deposit date: | 1997-08-19 | | Release date: | 1998-02-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure and resonance Raman studies of protocatechuate 3,4-dioxygenase complexed with 3,4-dihydroxyphenylacetate.
Biochemistry, 36, 1997
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3PCK
 | | STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 6-HYDROXYNICOTINIC ACID N-OXIDE | | Descriptor: | 6-HYDROXYISONICOTINIC ACID N-OXIDE, BETA-MERCAPTOETHANOL, FE (III) ION, ... | | Authors: | Orville, A.M, Lipscomb, J.D, Ohlendorf, D.H. | | Deposit date: | 1997-07-18 | | Release date: | 1998-01-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Crystal structures of substrate and substrate analog complexes of protocatechuate 3,4-dioxygenase: endogenous Fe3+ ligand displacement in response to substrate binding.
Biochemistry, 36, 1997
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3PCM
 | | STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 6-HYDROXYNICOTINIC ACID N-OXIDE AND CYANIDE | | Descriptor: | 6-HYDROXYISONICOTINIC ACID N-OXIDE, CYANIDE ION, FE (III) ION, ... | | Authors: | Orville, A.M, Lipscomb, J.D, Ohlendorf, D.H. | | Deposit date: | 1997-07-18 | | Release date: | 1998-01-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal structures of substrate and substrate analog complexes of protocatechuate 3,4-dioxygenase: endogenous Fe3+ ligand displacement in response to substrate binding.
Biochemistry, 36, 1997
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3PCH
 | | STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 3-CHLORO-4-HYDROXYBENZOATE | | Descriptor: | 3-CHLORO-4-HYDROXYBENZOIC ACID, BETA-MERCAPTOETHANOL, FE (III) ION, ... | | Authors: | Orville, A.M, Elango, N, Lipscomb, J.D, Ohlendorf, D.H. | | Deposit date: | 1997-07-01 | | Release date: | 1998-01-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structures of competitive inhibitor complexes of protocatechuate 3,4-dioxygenase: multiple exogenous ligand binding orientations within the active site.
Biochemistry, 36, 1997
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3PCJ
 | | STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 2-HYDROXYISONICOTINIC ACID N-OXIDE | | Descriptor: | 2-HYDROXYISONICOTINIC ACID N-OXIDE, BETA-MERCAPTOETHANOL, FE (III) ION, ... | | Authors: | Orville, A.M, Lipscomb, J.D, Ohlendorf, D.H. | | Deposit date: | 1997-07-18 | | Release date: | 1998-01-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Crystal structures of substrate and substrate analog complexes of protocatechuate 3,4-dioxygenase: endogenous Fe3+ ligand displacement in response to substrate binding.
Biochemistry, 36, 1997
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