6YCM
| Crystal structure of GcoA T296S bound to p-vanillin | Descriptor: | 4-hydroxy-3-methoxybenzaldehyde, Aromatic O-demethylase, cytochrome P450 subunit, ... | Authors: | Mallinson, S.J.B, Hinchen, D.J, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E. | Deposit date: | 2020-03-18 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes. Jacs Au, 1, 2021
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7CHT
| Crystal structure of TTK kinase domain in complex with compound 30 | Descriptor: | 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK, MAGNESIUM ION | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Ko, E.H, Choi, H.G, Son, J.B, Kim, N.D. | Deposit date: | 2020-07-06 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
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7CHM
| Crystal structure of TTK kinase domain in complex with compound 8 | Descriptor: | 4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | Deposit date: | 2020-07-06 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
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7CHN
| Crystal structure of TTK kinase domain in complex with compound 9 | Descriptor: | 4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | Deposit date: | 2020-07-06 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
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7CLH
| Crystal structure of TTK kinase domain in complex with compound 19 | Descriptor: | 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | Deposit date: | 2020-07-21 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
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7CJA
| Crystal structure of TTK kinase domain in complex with compound 28 | Descriptor: | 4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | Deposit date: | 2020-07-09 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
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7CIL
| Crystal structure of TTK kinase domain in complex with compound 7 | Descriptor: | 4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | Deposit date: | 2020-07-07 | Release date: | 2021-05-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J.Med.Chem., 64, 2021
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178D
| CRYSTAL STRUCTURE OF A DNA DUPLEX CONTAINING 8-HYDROXYDEOXYGUANINE.ADENINE BASE-PAIRS | Descriptor: | DNA (5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*(8OG)P*GP*CP*G)-3') | Authors: | McAuley-Hecht, K.E, Leonard, G.A, Gibson, N.J, Thomson, J.B, Watson, W.P, Hunter, W.N, Brown, T. | Deposit date: | 1994-05-19 | Release date: | 1994-10-04 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of a DNA duplex containing 8-hydroxydeoxyguanine-adenine base pairs. Biochemistry, 33, 1994
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4PL4
| Crystal structure of murine IRE1 in complex with OICR464 inhibitor | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, 2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | Deposit date: | 2014-05-16 | Release date: | 2014-09-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors. Nat Commun, 5, 2014
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4PL5
| Crystal structure of murine IRE1 in complex with OICR573 inhibitor | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, 3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | Deposit date: | 2014-05-16 | Release date: | 2014-09-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors. Nat Commun, 5, 2014
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4PL3
| Crystal structure of murine IRE1 in complex with MKC9989 inhibitor | Descriptor: | 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | Deposit date: | 2014-05-16 | Release date: | 2014-09-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors. Nat Commun, 5, 2014
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1SNK
| Cathepsin K complexed with carbamate derivatized norleucine aldehyde | Descriptor: | Cathepsin K, N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FORMYLPENTYL]-L-LEUCINAMIDE, SULFATE ION | Authors: | Boros, E.E, Deaton, D.N, Hassell, A.M, McFadyen, R.B, Miller, A.B, Miller, L.R, Shewchuk, L.M, Thompson, J.B, Willard Jr, D.H, Wright, L.L. | Deposit date: | 2004-03-11 | Release date: | 2004-06-22 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Exploration of the P(2)-P(3) SAR of aldehyde cathepsin K inhibitors Bioorg.Med.Chem.Lett., 14, 2004
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1U2D
| Structre of transhydrogenaes (dI.NADH)2(dIII.NADPH)1 asymmetric complex | Descriptor: | GLYCEROL, NAD(P) transhydrogenase subunit alpha part 1, NAD(P) transhydrogenase subunit beta, ... | Authors: | Mather, O.C, Singh, A, van Boxel, G.I, White, S.A, Jackson, J.B. | Deposit date: | 2004-07-19 | Release date: | 2005-01-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Active-site conformational changes associated with hydride transfer in proton-translocating transhydrogenase. Biochemistry, 43, 2004
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1U2G
| transhydrogenase (dI.ADPr)2(dIII.NADPH)1 asymmetric complex | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, GLYCEROL, NAD(P) transhydrogenase subunit alpha part 1, ... | Authors: | Mather, O.C, Singh, A, van Boxel, G.I, White, S.A, Jackson, J.B. | Deposit date: | 2004-07-19 | Release date: | 2005-01-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Active-site conformational changes associated with hydride transfer in proton-translocating transhydrogenase. Biochemistry, 43, 2004
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1U28
| R. rubrum transhydrogenase asymmetric complex (dI.NAD+)2(dIII.NADP+)1 | Descriptor: | GLYCEROL, NAD(P) transhydrogenase subunit alpha part 1, NAD(P) transhydrogenase subunit beta, ... | Authors: | Mather, O.C, Singh, A, van Boxel, G.I, White, S.A, Jackson, J.B. | Deposit date: | 2004-07-16 | Release date: | 2005-01-18 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Active-site conformational changes associated with hydride transfer in proton-translocating transhydrogenase. Biochemistry, 43, 2004
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1U31
| recombinant human heart transhydrogenase dIII bound with NADPH | Descriptor: | GLYCEROL, NAD(P) transhydrogenase, mitochondrial, ... | Authors: | Mather, O.C, Singh, A, van Boxel, G.I, White, S.A, Jackson, J.B. | Deposit date: | 2004-07-20 | Release date: | 2005-01-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Active-site conformational changes associated with hydride transfer in proton-translocating transhydrogenase. Biochemistry, 43, 2004
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2FR8
| Structure of transhydrogenase (dI.R127A.NAD+)2(dIII.NADP+)1 asymmetric complex | Descriptor: | NAD(P) transhydrogenase subunit alpha part 1, NAD(P) transhydrogenase subunit beta, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Brondijk, T.H, van Boxel, G.I, Mather, O.C, Quirk, P.G, White, S.A, Jackson, J.B. | Deposit date: | 2006-01-19 | Release date: | 2006-02-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The Role of Invariant Amino Acid Residues at the Hydride Transfer Site of Proton-translocating Transhydrogenase. J.Biol.Chem., 281, 2006
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2FRD
| Structure of Transhydrogenase (dI.S138A.NADH)2(dIII.NADPH)1 asymmetric complex | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, NAD(P) transhydrogenase subunit alpha part 1, NAD(P) transhydrogenase subunit beta, ... | Authors: | Brondijk, T.H, van Boxel, G.I, Mather, O.C, Quirk, P.G, White, S.A, Jackson, J.B. | Deposit date: | 2006-01-19 | Release date: | 2006-02-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | The Role of Invariant Amino Acid Residues at the Hydride Transfer Site of Proton-translocating Transhydrogenase. J.Biol.Chem., 281, 2006
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2FSV
| Structure of transhydrogenase (dI.D135N.NAD+)2(dIII.E155W.NADP+)1 asymmetric complex | Descriptor: | GLYCEROL, NAD(P) transhydrogenase subunit alpha part 1, NAD(P) transhydrogenase subunit beta, ... | Authors: | Brondijk, T.H, van Boxel, G.I, Mather, O.C, Quirk, P.G, White, S.A, Jackson, J.B. | Deposit date: | 2006-01-23 | Release date: | 2006-02-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The Role of Invariant Amino Acid Residues at the Hydride Transfer Site of Proton-translocating Transhydrogenase. J.Biol.Chem., 281, 2006
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2OO5
| Structure of transhydrogenase (dI.H2NADH)2(dIII.NADP+)1 asymmetric complex | Descriptor: | 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, NAD(P) transhydrogenase subunit alpha part 1, NAD(P) transhydrogenase subunit beta, ... | Authors: | Bhakta, T, Jackson, J.B. | Deposit date: | 2007-01-25 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structures of the dI(2)dIII(1) Complex of Proton-Translocating Transhydrogenase with Bound, Inactive Analogues of NADH and NADPH Reveal Active Site Geometries Biochemistry, 46, 2007
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2OOR
| Structure of transhydrogenase (dI.NAD+)2(dIII.H2NADPH)1 asymmetric complex | Descriptor: | 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE, GLYCEROL, NAD(P) transhydrogenase subunit alpha part 1, ... | Authors: | Bhakta, T, Jackson, J.B. | Deposit date: | 2007-01-26 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Structures of the dI(2)dIII(1) Complex of Proton-Translocating Transhydrogenase with Bound, Inactive Analogues of NADH and NADPH Reveal Active Site Geometries Biochemistry, 46, 2007
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1DJL
| THE CRYSTAL STRUCTURE OF HUMAN TRANSHYDROGENASE DOMAIN III WITH BOUND NADP | Descriptor: | GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, ... | Authors: | White, S.A, Peak, S.J, Cotton, N.P, Jackson, J.B. | Deposit date: | 1999-12-03 | Release date: | 2000-12-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The high-resolution structure of the NADP(H)-binding component (dIII) of proton-translocating transhydrogenase from human heart mitochondria. Structure Fold.Des., 8, 2000
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1NM5
| R. rubrum transhydrogenase (dI.Q132N)2(dIII)1 asymmetric complex | Descriptor: | GLYCEROL, NAD(P) transhydrogenase subunit alpha part 1, NAD(P) transhydrogenase subunit beta, ... | Authors: | Van Boxel, G.I, Quirk, P.G, Cotton, N.P, White, S.A, Jackson, J.B. | Deposit date: | 2003-01-09 | Release date: | 2004-01-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Glutamine 132 in the NAD(H)-binding component of proton-translocating transhydrogenase tethers the nucleotides before hydride transfer. Biochemistry, 42, 2003
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1HZZ
| THE ASYMMETRIC COMPLEX OF THE TWO NUCLEOTIDE-BINDING COMPONENTS (DI, DIII) OF PROTON-TRANSLOCATING TRANSHYDROGENASE | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PROTON-TRANSLOCATING NICOTINAMIDE NUCLEOTIDE TRANSHYDROGENASE SUBUNIT PNTAA, ... | Authors: | Cotton, N.P.J, White, S.A, Peake, S.J, McSweeney, S, Jackson, J.B. | Deposit date: | 2001-01-27 | Release date: | 2001-08-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The crystal structure of an asymmetric complex of the two nucleotide binding components of proton-translocating transhydrogenase. Structure, 9, 2001
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1M7E
| Crystal structure of the phosphotyrosine binding domain(PTB) of mouse Disabled 2(Dab2):implications for Reeling signaling | Descriptor: | Disabled homolog 2, NGYENPTYK peptide | Authors: | Yun, M, Keshvara, L, Park, C.-G, Zhang, Y.-M, Dickerson, J.B, Zheng, J, Rock, C.O, Curran, T, Park, H.-W. | Deposit date: | 2002-07-19 | Release date: | 2003-08-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Crystal structures of the Dab homology domains of mouse disabled 1 and 2 J.Biol.Chem., 278, 2003
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