5MTR
 
 | | Crystal structure of M. tuberculosis InhA inhibited by PT512 | | Descriptor: | 2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | Authors: | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | | Deposit date: | 2017-01-10 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
J. Am. Chem. Soc., 139, 2017
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1XX4
 | | Crystal Structure of Rat Mitochondrial 3,2-Enoyl-CoA | | Descriptor: | 3,2-trans-enoyl-CoA isomerase, mitochondrial, BENZAMIDINE, ... | | Authors: | Hubbard, P.A, Yu, W, Schulz, H, Kim, J.-J. | | Deposit date: | 2004-11-03 | | Release date: | 2004-11-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Domain swapping in the low-similarity isomerase/hydratase superfamily: the crystal structure of rat mitochondrial Delta3, Delta2-enoyl-CoA isomerase.
Protein Sci., 14, 2005
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1ZB7
 | | Crystal Structure of Botulinum Neurotoxin Type G Light Chain | | Descriptor: | CITRATE ANION, ZINC ION, neurotoxin | | Authors: | Arndt, J.W, Yu, W, Bi, F, Stevens, R.C. | | Deposit date: | 2005-04-07 | | Release date: | 2005-07-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structure of botulinum neurotoxin type g light chain: serotype divergence in substrate recognition
Biochemistry, 44, 2005
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5W1Y
 | | SETD8 in complex with a covalent inhibitor | | Descriptor: | 2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione, N-lysine methyltransferase KMT5A, UNKNOWN ATOM OR ION | | Authors: | Tempel, W, Yu, W, Li, Y, Blum, G, Luo, M, Pittella-Silva, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-06-05 | | Release date: | 2017-06-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | SETD8 in complex with a covalent inhibitor
to be published
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5UPD
 | | Methyltransferase domain of human Wolf-Hirschhorn Syndrome Candidate 1-Like protein 1 (WHSC1L1) | | Descriptor: | Histone-lysine N-methyltransferase NSD3, S-ADENOSYLMETHIONINE, UNKNOWN ATOM OR ION, ... | | Authors: | Tempel, W, Yu, W, Dong, A, Cerovina, T, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-02-02 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Methyltransferase domain of human Wolf-Hirschhorn Syndrome Candidate 1-Like protein 1 (WHSC1L1)
To Be Published
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5CPF
 | | Compensation of the effect of isoleucine to alanine mutation by designed inhibition in the InhA enzyme | | Descriptor: | 2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Li, H.-J, Lai, C.-T, Pan, P, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | | Deposit date: | 2015-07-21 | | Release date: | 2015-08-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.409 Å) | | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Biochemistry, 54, 2015
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5COQ
 | | The effect of valine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility | | Descriptor: | 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | | Deposit date: | 2015-07-20 | | Release date: | 2015-08-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Biochemistry, 54, 2015
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5CP8
 | | The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility | | Descriptor: | 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL, ... | | Authors: | Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | | Deposit date: | 2015-07-21 | | Release date: | 2015-08-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Biochemistry, 54, 2015
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5CPB
 | | The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and inhibition by ligand PT70 (TCU) | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Li, H.-J, Lai, C.-T, Liu, N, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | | Deposit date: | 2015-07-21 | | Release date: | 2015-08-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.997 Å) | | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Biochemistry, 54, 2015
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2LKT
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5UGS
 | | Crystal structure of M. tuberculosis InhA inhibited by PT501 | | Descriptor: | 5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | Authors: | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | | Deposit date: | 2017-01-10 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
J. Am. Chem. Soc., 139, 2017
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5UGU
 | | Crystal structure of M. tuberculosis InhA inhibited by PT506 | | Descriptor: | 2-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | | Deposit date: | 2017-01-10 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
J. Am. Chem. Soc., 139, 2017
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5UGT
 | | Crystal structure of M. tuberculosis InhA inhibited by PT504 | | Descriptor: | 2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | | Deposit date: | 2017-01-10 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
J. Am. Chem. Soc., 139, 2017
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4OHU
 | | Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT92 | | Descriptor: | 2-(2-bromophenoxy)-5-hexylphenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Li, H.J, Pan, P, Lai, C.T, Liu, N, Yu, W, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | | Deposit date: | 2014-01-18 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.598 Å) | | Cite: | A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA.
Acs Chem.Biol., 9, 2014
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8XVF
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3L0T
 | | Crystal structure of catalytic domain of TACE with hydantoin inhibitor | | Descriptor: | Disintegrin and metalloproteinase domain-containing protein 17, ISOPROPYL ALCOHOL, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ... | | Authors: | Orth, P. | | Deposit date: | 2009-12-10 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery and SAR of hydantoin TACE inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3LEA
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3L0V
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3LE9
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4MHI
 | | Crystal structure of a H5N1 influenza virus hemagglutinin from A/goose/Guangdong/1/96 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, ... | | Authors: | Zhu, X, Wilson, I.A. | | Deposit date: | 2013-08-29 | | Release date: | 2013-10-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.595 Å) | | Cite: | A Unique and Conserved Neutralization Epitope in H5N1 Influenza Viruses Identified by an Antibody against the A/Goose/Guangdong/1/96 Hemagglutinin.
J.Virol., 87, 2013
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4MHH
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8H03
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8H04
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6GK8
 | | Crystal structure of anti-tau antibody dmCBTAU-28.1, double mutant (S32R, E35K) of CBTAU-28.1, in complex with Tau peptide A7731 (residues 52-71) | | Descriptor: | CHLORIDE ION, HUMAN FAB ANTIBODY FRAGMENT OF CBTAU-28.1(S32R;E35K), TAU PEPTIDE A7731 (RESIDUES 52-71) | | Authors: | Steinbacher, S, Mrosek, M, Juraszek, J. | | Deposit date: | 2018-05-18 | | Release date: | 2018-06-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | A common antigenic motif recognized by naturally occurring human VH5-51/VL4-1 anti-tau antibodies with distinct functionalities.
Acta Neuropathol Commun, 6, 2018
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6GK7
 | | Crystal structure of anti-tau antibody dmCBTAU-27.1, double mutant (S31Y, T100I) of CBTAU-27.1, in complex with Tau peptide A8119B (residues 299-318) | | Descriptor: | CHLORIDE ION, HUMAN FAB ANTIBODY FRAGMENT OF CBTAU-27.1(S31Y,T100I), HUMAN TAU PEPTIDE A8119 RESIDUES 299-318 | | Authors: | Steinbacher, S, Mrosek, M, Juraszek, J. | | Deposit date: | 2018-05-18 | | Release date: | 2018-06-13 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | A common antigenic motif recognized by naturally occurring human VH5-51/VL4-1 anti-tau antibodies with distinct functionalities.
Acta Neuropathol Commun, 6, 2018
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