1U3C
 
 | | Crystal Structure of the PHR domain of Cryptochrome 1 from Arabidopsis thaliana | | Descriptor: | CHLORIDE ION, Cryptochrome 1 apoprotein, ETHYL DIMETHYL AMMONIO PROPANE SULFONATE, ... | | Authors: | Brautigam, C.A, Smith, B.S, Ma, Z, Palnitkar, M, Tomchick, D.R, Machius, M, Deisenhofer, J. | | Deposit date: | 2004-07-21 | | Release date: | 2004-08-24 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure of the photolyase-like domain of cryptochrome 1 from Arabidopsis thaliana.
Proc.Natl.Acad.Sci.USA, 101, 2004
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4IIL
 | | Crystal Structure of RfuA (TP0298) of T. pallidum Bound to Riboflavin | | Descriptor: | 1,2-ETHANEDIOL, Membrane lipoprotein TpN38(b), POTASSIUM ION, ... | | Authors: | Brautigam, C.A, Deka, R.K, Norgard, M.V. | | Deposit date: | 2012-12-20 | | Release date: | 2013-02-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Evidence for an ABC-type riboflavin transporter system in pathogenic spirochetes.
MBio, 4, 2013
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4N13
 | | Crystal Structure of PstS (BB_0215) from Borrelia burgdorferi | | Descriptor: | 1,2-ETHANEDIOL, Phosphate ABC transporter, periplasmic phosphate-binding protein, ... | | Authors: | Brautigam, C.A, Deka, R.K, Norgard, M.V. | | Deposit date: | 2013-10-03 | | Release date: | 2014-01-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Sequence, biophysical, and structural analyses of the PstS lipoprotein (BB0215) from Borrelia burgdorferi reveal a likely binding component of an ABC-type phosphate transporter.
Protein Sci., 23, 2014
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1KFS
 | | DNA POLYMERASE I KLENOW FRAGMENT (E.C.2.7.7.7) MUTANT/DNA COMPLEX | | Descriptor: | DNA (5'-D(*GP*CP*TP*TP*AP*CP*G)-3'), MAGNESIUM ION, PROTEIN (DNA POLYMERASE I KLENOW FRAGMENT (E.C.2.7.7.7)), ... | | Authors: | Brautigam, C.A, Steitz, T.A. | | Deposit date: | 1997-08-18 | | Release date: | 1998-02-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural principles for the inhibition of the 3'-5' exonuclease activity of Escherichia coli DNA polymerase I by phosphorothioates.
J.Mol.Biol., 277, 1998
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3Q6S
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2KFZ
 | | KLENOW FRAGMENT WITH BRIDGING-SULFUR SUBSTRATE AND ZINC ONLY | | Descriptor: | 5'-D(*GP*CP*TP*TP*AP*(US1)P*G)-3', KLENOW FRAGMENT OF DNA POLYMERASE I, MAGNESIUM ION, ... | | Authors: | Brautigam, C.A, Sun, S, Piccirilli, J.A, Steitz, T.A. | | Deposit date: | 1998-07-02 | | Release date: | 1998-11-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structures of normal single-stranded DNA and deoxyribo-3'-S-phosphorothiolates bound to the 3'-5' exonucleolytic active site of DNA polymerase I from Escherichia coli.
Biochemistry, 38, 1999
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2KFN
 | | KLENOW FRAGMENT WITH BRIDGING-SULFUR SUBSTRATE AND MANGANESE | | Descriptor: | 5'-D(*GP*CP*TP*TP*AP*(US1)P*G)-3', KLENOW FRAGMENT OF DNA POLYMERASE I, MAGNESIUM ION, ... | | Authors: | Brautigam, C.A, Sun, S, Piccirilli, J.A, Steitz, T.A. | | Deposit date: | 1998-07-01 | | Release date: | 1998-11-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structures of normal single-stranded DNA and deoxyribo-3'-S-phosphorothiolates bound to the 3'-5' exonucleolytic active site of DNA polymerase I from Escherichia coli.
Biochemistry, 38, 1999
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1KSP
 | | DNA polymerase I Klenow fragment (E.C.2.7.7.7) mutant/DNA complex | | Descriptor: | DNA (5'-D(P*TP*TP*PST)-3'), PROTEIN (DNA POLYMERASE I-KLENOW FRAGMENT (E.C.2.7.7.7)), ZINC ION | | Authors: | Brautigam, C.A, Steitz, T.A. | | Deposit date: | 1997-08-19 | | Release date: | 1998-02-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural principles for the inhibition of the 3'-5' exonuclease activity of Escherichia coli DNA polymerase I by phosphorothioates.
J.Mol.Biol., 277, 1998
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1KRP
 | | DNA polymerase I Klenow fragment (E.C.2.7.7.7) mutant/DNA complex | | Descriptor: | DNA (5'-D(P*TP*TP*PST)-3'), PROTEIN (DNA POLYMERASE I KLENOW FRAGMENT (E.C.2.7.7.7)), ZINC ION | | Authors: | Brautigam, C.A, Steitz, T.A. | | Deposit date: | 1997-08-19 | | Release date: | 1998-02-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural principles for the inhibition of the 3'-5' exonuclease activity of Escherichia coli DNA polymerase I by phosphorothioates.
J.Mol.Biol., 277, 1998
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2KZM
 | | KLENOW FRAGMENT WITH NORMAL SUBSTRATE AND ZINC AND MANGANESE | | Descriptor: | DNA (5'-D(*GP*CP*TP*TP*A*CP*GP*C)-3'), MANGANESE (II) ION, PROTEIN (DNA POLYMERASE I), ... | | Authors: | Brautigam, C.A, Sun, S, Piccirilli, J.A, Steitz, T.A. | | Deposit date: | 1998-07-03 | | Release date: | 1999-02-16 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structures of normal single-stranded DNA and deoxyribo-3'-S-phosphorothiolates bound to the 3'-5' exonucleolytic active site of DNA polymerase I from Escherichia coli.
Biochemistry, 38, 1999
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2KZZ
 | | KLENOW FRAGMENT WITH NORMAL SUBSTRATE AND ZINC ONLY | | Descriptor: | DNA (5'-D(*GP*CP*TP*T*AP*CP*G)-3'), PROTEIN (DNA POLYMERASE I), ZINC ION | | Authors: | Brautigam, C.A, Sun, S, Piccirilli, J.A, Steitz, T.A. | | Deposit date: | 1998-07-07 | | Release date: | 1999-12-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structures of normal single-stranded DNA and deoxyribo-3'-S-phosphorothiolates bound to the 3'-5' exonucleolytic active site of DNA polymerase I from Escherichia coli.
Biochemistry, 38, 1999
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3PJL
 | | The crystal structure of Tp34 bound to Co (II) ion at pH 7.5 | | Descriptor: | 1,2-ETHANEDIOL, 34 kDa membrane antigen, COBALT (II) ION, ... | | Authors: | Brautigam, C.A, Deka, R.K, Tomchick, D.R, Machius, M, Norgard, M.V. | | Deposit date: | 2010-11-10 | | Release date: | 2011-11-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Characterization of the Tp34 lipoprotein from Treponema pallidum suggests a role in transition metal homeostasis
To be Published
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3PJN
 | | The crystal structure of Tp34 bound to Zn(II) ion at pH 7.5 | | Descriptor: | 1,2-ETHANEDIOL, 34 kDa membrane antigen, SULFATE ION, ... | | Authors: | Brautigam, C.A, Deka, R.K, Tomchick, D.R, Machius, M, Norgard, M.V. | | Deposit date: | 2010-11-10 | | Release date: | 2011-11-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Characterization of the Tp34 lipoprotein from Treponema pallidum suggests a role in transition metal homeostasis
To be Published
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4DA1
 | | Crystal structure of branched-chain alpha-ketoacid dehydrogenase phosphatase with Mg (II) ions at the active site | | Descriptor: | BETA-MERCAPTOETHANOL, MAGNESIUM ION, Protein phosphatase 1K, ... | | Authors: | Brautigam, C.A, Chuang, J.L, Chuang, D.T. | | Deposit date: | 2012-01-12 | | Release date: | 2012-02-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.383 Å) | | Cite: | Structural and biochemical characterization of human mitochondrial branched-chain alpha-ketoacid dehydrogenase phosphatase.
J.Biol.Chem., 287, 2012
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4DI4
 | | Crystal structure of a 3:1 complex of Treponema pallidum TatP(T) (Tp0957) bound to TatT (Tp0956) | | Descriptor: | TETRAETHYLENE GLYCOL, TRIETHYLENE GLYCOL, TatP(T) (Tp0957), ... | | Authors: | Brautigam, C.A, Deka, R.K, Norgard, M.V. | | Deposit date: | 2012-01-30 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.714 Å) | | Cite: | Structural and Thermodynamic Characterization of the Interaction between Two Periplasmic Treponema pallidum Lipoproteins that are Components of a TPR-Protein-Associated TRAP Transporter (TPAT).
J.Mol.Biol., 420, 2012
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4AOF
 | | Selective small molecule inhibitor discovered by chemoproteomic assay platform reveals regulation of Th17 cell differentiation by PI3Kgamma | | Descriptor: | N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanamide, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | | Authors: | Bergamini, G, Bell, K, Shimamura, S, Werner, T, Cansfield, A, Muller, K, Perrin, J, Rau, C, Ellard, K, Hopf, C, Doce, C, Leggate, D, Mangano, R, Mathieson, T, OMahony, A, Plavec, I, Rharbaoui, F, Reinhard, F, Savitski, M.M, Ramsden, N, Hirsch, E, Drewes, G, Rausch, O, Bantscheff, M, Neubauer, G. | | Deposit date: | 2012-03-26 | | Release date: | 2012-05-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | A Selective Inhibitor Reveals Pi3Kgamma Dependence of T(H)17 Cell Differentiation.
Nat.Chem.Biol., 8, 2012
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2QJO
 | | crystal structure of a bifunctional NMN adenylyltransferase/ADP ribose pyrophosphatase (NadM) complexed with ADPRP and NAD from Synechocystis sp. | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, Bifunctional NMN adenylyltransferase/Nudix hydrolase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Huang, N, Sorci, L, Zhang, X, Brautigan, C, Raffaelli, N, Magni, G, Grishin, N.V, Osterman, A, Zhang, H. | | Deposit date: | 2007-07-08 | | Release date: | 2008-03-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Bifunctional NMN Adenylyltransferase/ADP-Ribose Pyrophosphatase: Structure and Function in Bacterial NAD Metabolism.
Structure, 16, 2008
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4M3D
 | | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | | Descriptor: | 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide, HTH-type transcriptional regulator EthR | | Authors: | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | | Deposit date: | 2013-08-06 | | Release date: | 2014-06-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
J.Med.Chem., 57, 2014
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4M3E
 | | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | | Descriptor: | 4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide, HTH-type transcriptional regulator EthR | | Authors: | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | | Deposit date: | 2013-08-06 | | Release date: | 2014-06-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.109 Å) | | Cite: | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
J.Med.Chem., 57, 2014
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4M3G
 | | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | | Descriptor: | 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide, HTH-type transcriptional regulator EthR | | Authors: | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | | Deposit date: | 2013-08-06 | | Release date: | 2014-06-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
J.Med.Chem., 57, 2014
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6GCW
 | | Focal Adhesion Kinase catalytic domain in complex with irreversible inhibitor | | Descriptor: | 2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide, Focal adhesion kinase 1, SULFATE ION | | Authors: | Yen-Pon, E, Li, B, Acebron-Garcia-de-Eulate, M, Tomkiewicz-Raulet, C, Dawson, J, Lietha, D, Frame, M.C, Coumoul, X, Garbay, C, Etheve-Quelquejeu, M, Chen, H. | | Deposit date: | 2018-04-19 | | Release date: | 2019-05-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Design, Synthesis, and Characterization of the First Irreversible Inhibitor of Focal Adhesion Kinase.
Acs Chem.Biol., 13, 2018
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6GCX
 | | Focal Adhesion Kinase catalytic domain in complex with irreversible inhibitor | | Descriptor: | 2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide, Focal adhesion kinase 1, SULFATE ION | | Authors: | Yen-Pon, E, Li, B, Acebron-Garcia de Eulate, M, Tomkiewicz-Raulet, C, Dawson, J, Lietha, D, Frame, M.C, Coumoul, X, Garbay, C, Etheve-Quelquejeu, M, Chen, H. | | Deposit date: | 2018-04-19 | | Release date: | 2019-05-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.553 Å) | | Cite: | Structure-Based Design, Synthesis, and Characterization of the First Irreversible Inhibitor of Focal Adhesion Kinase.
Acs Chem.Biol., 13, 2018
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6GCR
 | | Focal Adhesion Kinase catalytic domain in complex with irreversible inhibitor | | Descriptor: | 2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide, Focal adhesion kinase 1 | | Authors: | Yen-Pon, E, Li, B, Acebron-Garcia de Eulate, M, Tomkiewicz-Raulet, C, Dawson, J, Lietha, D, Frame, M.C, Coumoul, X, Garbay, C, Etheve-Quelquejeu, M, Chen, H. | | Deposit date: | 2018-04-19 | | Release date: | 2019-05-01 | | Last modified: | 2019-10-02 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design, Synthesis, and Characterization of the First Irreversible Inhibitor of Focal Adhesion Kinase.
Acs Chem.Biol., 13, 2018
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6MNH
 | | ULK1 Unc-51 like autophagy activating kinase in complex with inhibitor BTC | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide, ... | | Authors: | Hendle, J, Sauder, J.M, Hickey, M.J, Rauch, C.T, Maletic, M, Schwinn, K.D. | | Deposit date: | 2018-10-01 | | Release date: | 2019-03-27 | | Last modified: | 2019-11-13 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Idea2Data: Toward a New Paradigm for Drug Discovery.
Acs Med.Chem.Lett., 10, 2019
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9BHR
 | | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-40155 compound | | Descriptor: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide, DDB1- and CUL4-associated factor 1 | | Authors: | kimani, S, Dong, A, Li, Y, Seitova, A, Al-Awar, R, Krausser, C, Wilson, B, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-04-21 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-40155 compound
To be published
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