2W1V
 
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1A4J
 | | DIELS ALDER CATALYTIC ANTIBODY GERMLINE PRECURSOR | | Descriptor: | IMMUNOGLOBULIN, DIELS ALDER CATALYTIC ANTIBODY (HEAVY CHAIN), DIELS ALDER CATALYTIC ANTIBODY (LIGHT CHAIN) | | Authors: | Spiller, B.W, Romesburg, F.E, Schultz, P.G, Stevens, R.C. | | Deposit date: | 1998-01-30 | | Release date: | 1998-05-13 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Immunological origins of binding and catalysis in a Diels-Alderase antibody.
Science, 279, 1998
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1A4K
 | | DIELS ALDER CATALYTIC ANTIBODY WITH TRANSITION STATE ANALOGUE | | Descriptor: | ANTIBODY FAB, CADMIUM ION, [4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID | | Authors: | Spiller, B.W, Romesburg, F.E, Schultz, P.G, Stevens, R.C. | | Deposit date: | 1998-01-30 | | Release date: | 1998-05-13 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Immunological origins of binding and catalysis in a Diels-Alderase antibody.
Science, 279, 1998
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1AXS
 | | MATURE OXY-COPE CATALYTIC ANTIBODY WITH HAPTEN | | Descriptor: | (1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL, CADMIUM ION, OXY-COPE CATALYTIC ANTIBODY | | Authors: | Mundorff, E.C, Ulrich, H.D, Stevens, R.C. | | Deposit date: | 1997-10-20 | | Release date: | 1998-02-04 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The interplay between binding energy and catalysis in the evolution of a catalytic antibody.
Nature, 389, 1997
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1C7J
 | | PNB ESTERASE 56C8 | | Descriptor: | POTASSIUM ION, PROTEIN (PARA-NITROBENZYL ESTERASE), SULFATE ION | | Authors: | Spiller, B, Gershenson, A, Arnold, F, Stevens, R.C. | | Deposit date: | 2000-02-21 | | Release date: | 2000-03-29 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A structural view of evolutionary divergence.
Proc.Natl.Acad.Sci.USA, 96, 1999
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1D6V
 | | CONFORMATION EFFECTS IN BIOLOGICAL CATALYSIS INTRODUCED BY OXY-COPE ANTIBODY MATURATION | | Descriptor: | (1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL, CADMIUM ION, CHIMERIC GERMLINE PRECURSOR OF OXY-COPE CATALYTIC ANTIBODY AZ-28 (HEAVY CHAIN), ... | | Authors: | Mundorff, E.C, Hanson, M.A, Schultz, P.G, Stevens, R.C. | | Deposit date: | 1999-10-15 | | Release date: | 2000-02-09 | | Last modified: | 2017-06-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Conformational effects in biological catalysis: an antibody-catalyzed oxy-cope rearrangement.
Biochemistry, 39, 2000
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1D5B
 | | UNLIGANDED MATURE OXY-COPE CATALYTIC ANTIBODY | | Descriptor: | CADMIUM ION, chimeric OXY-COPE catalytic ANTIBODY AZ-28 (HEAVY chain), chimeric OXY-COPE catalytic ANTIBODY AZ-28 (light chain) | | Authors: | Mundorff, E.C, Hanson, M.A, Schultz, P.G, Stevens, R.C. | | Deposit date: | 1999-10-06 | | Release date: | 2000-02-09 | | Last modified: | 2017-06-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Conformational effects in biological catalysis: an antibody-catalyzed oxy-cope rearrangement.
Biochemistry, 39, 2000
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1D5I
 | | UNLIGANDED GERMLINE PRECURSOR OF AN OXY-COPE CATALYTIC ANTIBODY | | Descriptor: | CADMIUM ION, CHIMERIC GERMLINE PRECURSOR OF OXY-COPE CATALYTIC ANTIBODY AZ-28 (HEAVY CHAIN), CHIMERIC GERMLINE PRECURSOR OF OXY-COPE CATALYTIC ANTIBODY AZ-28 (LIGHT CHAIN) | | Authors: | Mundorff, E.C, Hanson, M.A, Schultz, P.G, Stevens, R.C. | | Deposit date: | 1999-10-07 | | Release date: | 2000-02-09 | | Last modified: | 2017-06-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Conformational effects in biological catalysis: an antibody-catalyzed oxy-cope rearrangement.
Biochemistry, 39, 2000
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3OE0
 | | Crystal structure of the CXCR4 chemokine receptor in complex with a cyclic peptide antagonist CVX15 | | Descriptor: | C-X-C chemokine receptor type 4, Lysozyme Chimera, Polyphemusin analog, ... | | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | | Deposit date: | 2010-08-12 | | Release date: | 2010-10-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists.
Science, 330, 2010
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3OE9
 | | Crystal structure of the chemokine CXCR4 receptor in complex with a small molecule antagonist IT1t in P1 spacegroup | | Descriptor: | (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, Lysozyme Chimera | | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | | Deposit date: | 2010-08-12 | | Release date: | 2010-10-27 | | Last modified: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists.
Science, 330, 2010
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3ODU
 | | The 2.5 A structure of the CXCR4 chemokine receptor in complex with small molecule antagonist IT1t | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, ... | | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | | Deposit date: | 2010-08-11 | | Release date: | 2010-10-27 | | Last modified: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists.
Science, 330, 2010
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3OE6
 | | Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in I222 spacegroup | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, ... | | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | | Deposit date: | 2010-08-12 | | Release date: | 2010-10-27 | | Last modified: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists.
Science, 330, 2010
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3OE8
 | | Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in P1 spacegroup | | Descriptor: | (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, Lysozyme Chimera | | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | | Deposit date: | 2010-08-12 | | Release date: | 2010-10-27 | | Last modified: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists.
Science, 330, 2010
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3OJ8
 | | Alpha-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Containing Additional Conformational Contraints in the Acyl Side Chain | | Descriptor: | (S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl](5-pyridin-2-yl-1,3-oxazol-2-yl)methanol, CHLORIDE ION, Fatty-acid amide hydrolase 1 | | Authors: | Mileni, M, Stevens, R.C, Boger, D.L. | | Deposit date: | 2010-08-20 | | Release date: | 2011-07-06 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | alpha-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Containing Additional Conformational Contraints in the Acyl Side Chain
J.Med.Chem., 54, 2011
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3PAH
 | | HUMAN PHENYLALANINE HYDROXYLASE CATALYTIC DOMAIN DIMER WITH BOUND ADRENALINE INHIBITOR | | Descriptor: | 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol, FE (III) ION, PHENYLALANINE HYDROXYLASE | | Authors: | Erlandsen, H, Flatmark, T, Stevens, R.C. | | Deposit date: | 1998-08-20 | | Release date: | 1999-04-27 | | Last modified: | 2013-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystallographic analysis of the human phenylalanine hydroxylase catalytic domain with bound catechol inhibitors at 2.0 A resolution.
Biochemistry, 37, 1998
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3PBL
 | | Structure of the human dopamine D3 receptor in complex with eticlopride | | Descriptor: | 3-chloro-5-ethyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-6-hydroxy-2-methoxybenzamide, D(3) dopamine receptor, Lysozyme chimera, ... | | Authors: | Chien, E.Y.T, Liu, W, Han, G.W, Katritch, V, Zhao, Q, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | | Deposit date: | 2010-10-20 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Structure of the human dopamine d3 receptor in complex with a d2/d3 selective antagonist.
Science, 330, 2010
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3POY
 | | Crystal Structure of the alpha-Neurexin-1 ectodomain, LNS 2-6 | | Descriptor: | Neurexin-1-alpha, beta-D-glucopyranose, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Miller, M.T, Mileni, M, Comoletti, D, Stevens, R.C, Harel, M, Taylor, P. | | Deposit date: | 2010-11-23 | | Release date: | 2011-06-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | The crystal structure of the alpha-neurexin-1 extracellular region reveals a hinge point for mediating synaptic adhesion and function.
Structure, 19, 2011
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3PR0
 | | Crystal Structure of a Covalently Bound alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to a Humanized Variant of Fatty Acid Amide Hydrolase | | Descriptor: | 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Mileni, M, Han, G.W, Boger, D.L, Stevens, R.C. | | Deposit date: | 2010-11-29 | | Release date: | 2011-11-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fluoride-mediated capture of a noncovalent bound state of a reversible covalent enzyme inhibitor: X-ray crystallographic analysis of an exceptionally potent alpha-ketoheterocycle inhibitor of fatty acid amide hydrolase.
J.Am.Chem.Soc., 133, 2011
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3PPM
 | | Crystal Structure of a Noncovalently Bound alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to a Humanized Variant of Fatty Acid Amide Hydrolase | | Descriptor: | 1-DODECANOL, 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one, CHLORIDE ION, ... | | Authors: | Mileni, M, Han, G.W, Boger, D.L, Stevens, R.C. | | Deposit date: | 2010-11-24 | | Release date: | 2011-11-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Fluoride-mediated capture of a noncovalent bound state of a reversible covalent enzyme inhibitor: X-ray crystallographic analysis of an exceptionally potent alpha-ketoheterocycle inhibitor of fatty acid amide hydrolase.
J.Am.Chem.Soc., 133, 2011
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3QIY
 | | Crystal Structure of BoNT/A LC complexed with Hydroxamate-based Inhibitor PT-1 | | Descriptor: | 1,2-ETHANEDIOL, 4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide, Botulinum neurotoxin type A, ... | | Authors: | Thompson, A.A, Han, G.W, Stevens, R.C. | | Deposit date: | 2011-01-28 | | Release date: | 2011-04-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Characterization of Three Novel Hydroxamate-Based Zinc Chelating Inhibitors of the Clostridium botulinum Serotype A Neurotoxin Light Chain Metalloprotease Reveals a Compact Binding Site Resulting from 60/70 Loop Flexibility.
Biochemistry, 50, 2011
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3QJ0
 | | Crystal Structure of BoNT/A LC complexed with Hydroxamate-based Inhibitor PT-3 | | Descriptor: | (4R)-4-(4-chlorophenoxy)-1-[(4-chlorophenyl)sulfonyl]-N-hydroxy-L-prolinamide, 1,2-ETHANEDIOL, Botulinum neurotoxin type A, ... | | Authors: | Thompson, A.A, Han, G.W, Stevens, R.C. | | Deposit date: | 2011-01-28 | | Release date: | 2011-04-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.301 Å) | | Cite: | Structural Characterization of Three Novel Hydroxamate-Based Zinc Chelating Inhibitors of the Clostridium botulinum Serotype A Neurotoxin Light Chain Metalloprotease Reveals a Compact Binding Site Resulting from 60/70 Loop Flexibility.
Biochemistry, 50, 2011
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3QIZ
 | | Crystal Structure of BoNT/A LC complexed with Hydroxamate-based Inhibitor PT-2 | | Descriptor: | (2S,4R)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methyl)amino}ethyl)-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide, Botulinum neurotoxin type A, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Thompson, A.A, Han, G.W, Stevens, R.C. | | Deposit date: | 2011-01-28 | | Release date: | 2011-04-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Characterization of Three Novel Hydroxamate-Based Zinc Chelating Inhibitors of the Clostridium botulinum Serotype A Neurotoxin Light Chain Metalloprotease Reveals a Compact Binding Site Resulting from 60/70 Loop Flexibility.
Biochemistry, 50, 2011
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3QIX
 | | Crystal Structure of BoNT/A LC with Zinc bound | | Descriptor: | 1,2-ETHANEDIOL, Botulinum neurotoxin type A, ZINC ION | | Authors: | Thompson, A.A, Han, G.W, Stevens, R.C. | | Deposit date: | 2011-01-28 | | Release date: | 2011-04-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.413 Å) | | Cite: | Structural Characterization of Three Novel Hydroxamate-Based Zinc Chelating Inhibitors of the Clostridium botulinum Serotype A Neurotoxin Light Chain Metalloprotease Reveals a Compact Binding Site Resulting from 60/70 Loop Flexibility.
Biochemistry, 50, 2011
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3IQS
 | | Crystal structure of the anti-viral APOBEC3G catalytic domain | | Descriptor: | DNA dC->dU-editing enzyme APOBEC-3G, ZINC ION | | Authors: | Holden, L.G, Prochnow, C, Chang, Y.P, Bransteitter, R, Chelico, L, Sen, U, Stevens, R.C, Goodman, R.F, Chen, X.S. | | Deposit date: | 2009-08-20 | | Release date: | 2009-11-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of the anti-viral APOBEC3G catalytic domain and functional implications.
Nature, 456, 2008
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3K7F
 | | Crystal Structure Analysis of a Phenhexyl/Oxazole/Carboxypyridine alpha-Ketoheterocycle Inhibitor Bound to a Humanized Variant of Fatty Acid Amide Hydrolase' | | Descriptor: | 6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid, CHLORIDE ION, Fatty-acid amide hydrolase 1, ... | | Authors: | Mileni, M, Stevens, R.C, Boger, D.L. | | Deposit date: | 2009-10-13 | | Release date: | 2009-12-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | X-ray crystallographic analysis of alpha-ketoheterocycle inhibitors bound to a humanized variant of fatty acid amide hydrolase.
J.Med.Chem., 53, 2010
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