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6A7D
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Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 2.74 A resolution
分子名称: CHLORIDE ION, DEPHOSPHO COENZYME A, MAGNESIUM ION, ...
著者Singh, P.K, Gupta, A, Kaur, P, Sharma, S, Singh, T.P.
登録日2018-07-02
公開日2018-07-18
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 2.74 A resolution
To Be Published
6A6D
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Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 2.90A resolution
分子名称: DEPHOSPHO COENZYME A, MAGNESIUM ION, Phosphopantetheine adenylyltransferase, ...
著者Singh, P.K, Gupta, A, Kaur, P, Sharma, S, Singh, T.P.
登録日2018-06-27
公開日2018-07-11
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 2.90A resolution
To Be Published
5E95
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Crystal Structure of Mb(NS1)/H-Ras Complex
分子名称: GTPase HRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Eguchi, R.R, Sha, F, Gupta, A, Koide, A, Koide, S.
登録日2015-10-14
公開日2016-11-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.402 Å)
主引用文献Inhibition of RAS function through targeting an allosteric regulatory site.
Nat. Chem. Biol., 13, 2017
6J3M
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BU of 6j3m by Molmil
Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Pyrophosphate at 2.30A resolution
分子名称: CHLORIDE ION, PYROPHOSPHATE 2-, Phosphopantetheine adenylyltransferase, ...
著者Singh, P.K, Gupta, A, Sharma, S, Singh, T.P.
登録日2019-01-04
公開日2019-01-23
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Pyrophosphate at 2.30A resolution
To Be Published
6JOG
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Crystal structure of the complex of phospho pantetheine adenylyl transferase from Acinetobacter baumannii with two ascorbic acid (Vitamin-C) molecules.
分子名称: ASCORBIC ACID, Phosphopantetheine adenylyltransferase, SULFATE ION
著者Viswanathan, V, Gupta, A, Bairagya, H.R, Sharma, S, Singh, T.P.
登録日2019-03-20
公開日2019-04-03
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal structure of the complex of phospho pantetheine adenylyl transferase from Acinetobacter baumannii with two ascorbic acid (Vitamin-C) molecules.
To Be Published
6JNH
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Crystal structure of the complex of Phosphopantetheine adenylyltransferasefrom Acinetobacter baumannii with Ascorbic acid (Vitamin-C) at 2.0A resolution
分子名称: ASCORBIC ACID, Phosphopantetheine adenylyltransferase, SODIUM ION, ...
著者Iqbal, N, Gupta, A, Sharm, P, Singh, T.P.
登録日2019-03-14
公開日2019-03-27
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Ascorbic acid (Vitamin-C) at 2.0A resolution
To Be Published
1KKP
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Crystal Structure of Serine Hydroxymethyltransferase complexed with Serine
分子名称: PYRIDOXAL-5'-PHOSPHATE, SERINE, Serine Hydroxymethyltransferase
著者Trivedi, V, Gupta, A, Jala, V.R, Saravanan, P, Rao, G.S.J, Rao, N.A, Savithri, H.S, Subramanya, H.S.
登録日2001-12-10
公開日2002-07-10
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Crystal structure of binary and ternary complexes of serine hydroxymethyltransferase from Bacillus stearothermophilus: insights into the catalytic mechanism.
J.Biol.Chem., 277, 2002
1KL1
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Crystal Structure of Serine Hydroxymethyltransferase Complexed with Glycine
分子名称: GLYCINE, PYRIDOXAL-5'-PHOSPHATE, Serine Hydroxymethyltransferase
著者Trivedi, V, Gupta, A, Jala, V.R, Saravanan, P, Rao, G.S.J, Rao, N.A, Savithri, H.S, Subramanya, H.S.
登録日2001-12-11
公開日2002-07-10
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Crystal structure of binary and ternary complexes of serine hydroxymethyltransferase from Bacillus stearothermophilus: insights into the catalytic mechanism.
J.Biol.Chem., 277, 2002
1KL2
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Crystal Structure of Serine Hydroxymethyltransferase Complexed with Glycine and 5-formyl tetrahydrofolate
分子名称: GLYCINE, N-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid, PYRIDOXAL-5'-PHOSPHATE, ...
著者Trivedi, V, Gupta, A, Jala, V.R, Saravanan, P, Rao, G.S.J, Rao, N.A, Savithri, H.S, Subramanya, H.S.
登録日2001-12-11
公開日2002-07-10
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Crystal structure of binary and ternary complexes of serine hydroxymethyltransferase from Bacillus stearothermophilus: insights into the catalytic mechanism.
J.Biol.Chem., 277, 2002
1KKJ
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Crystal Structure of Serine Hydroxymethyltransferase from B.stearothermophilus
分子名称: PYRIDOXAL-5'-PHOSPHATE, Serine Hydroxymethyltransferase
著者Trivedi, V, Gupta, A, Jala, V.R, Saravanan, P, Rao, G.S.J, Rao, N.A, Savithri, H.S, Subramanya, H.S.
登録日2001-12-09
公開日2002-07-10
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Crystal structure of binary and ternary complexes of serine hydroxymethyltransferase from Bacillus stearothermophilus: insights into the catalytic mechanism.
J.Biol.Chem., 277, 2002
7O19
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BU of 7o19 by Molmil
Cryo-EM structure of an Escherichia coli TnaC-ribosome complex stalled in response to L-tryptophan
分子名称: 30S ribosomal protein S10, 30S ribosomal protein S11, 30S ribosomal protein S12, ...
著者van der Stel, A.X, Gordon, E.R, Sengupta, A, Martinez, A.K, Klepacki, D, Perry, T.N, Herrero del Valle, A, Vazquez-Laslop, N, Sachs, M.S, Cruz-Vera, L.R, Innis, C.A.
登録日2021-03-29
公開日2021-09-01
最終更新日2024-04-24
実験手法ELECTRON MICROSCOPY (2.9 Å)
主引用文献Structural basis for the tryptophan sensitivity of TnaC-mediated ribosome stalling.
Nat Commun, 12, 2021
7O1A
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BU of 7o1a by Molmil
Cryo-EM structure of an Escherichia coli TnaC(R23F)-ribosome complex stalled in response to L-tryptophan
分子名称: 30S ribosomal protein S10, 30S ribosomal protein S11, 30S ribosomal protein S12, ...
著者van der Stel, A.X, Gordon, E.R, Sengupta, A, Martinez, A.K, Klepacki, D, Perry, T.N, Herrero del Valle, A, Vazquez-Laslop, N, Sachs, M.S, Cruz-Vera, L.R, Innis, C.A.
登録日2021-03-29
公開日2021-09-01
最終更新日2024-04-24
実験手法ELECTRON MICROSCOPY (2.4 Å)
主引用文献Structural basis for the tryptophan sensitivity of TnaC-mediated ribosome stalling.
Nat Commun, 12, 2021
7O1C
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BU of 7o1c by Molmil
Cryo-EM structure of an Escherichia coli TnaC(R23F)-ribosome-RF2 complex stalled in response to L-tryptophan
分子名称: 30S ribosomal protein S10, 30S ribosomal protein S11, 30S ribosomal protein S12, ...
著者van der Stel, A.X, Gordon, E.R, Sengupta, A, Martinez, A.K, Klepacki, D, Perry, T.N, Herrero del Valle, A, Vazquez-Laslop, N, Sachs, M.S, Cruz-Vera, L.R, Innis, C.A.
登録日2021-03-29
公開日2021-09-01
最終更新日2024-04-24
実験手法ELECTRON MICROSCOPY (2.6 Å)
主引用文献Structural basis for the tryptophan sensitivity of TnaC-mediated ribosome stalling.
Nat Commun, 12, 2021
6U25
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BU of 6u25 by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS- RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC INVERSE AGONIST
分子名称: GLYCEROL, NUCLEAR RECEPTOR COACTIVATOR 1 CHIMERA, trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
著者Sack, J.
登録日2019-08-19
公開日2019-11-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.61 Å)
主引用文献Rationally Designed, Conformationally Constrained Inverse Agonists of ROR gamma t-Identification of a Potent, Selective Series with Biologic-Like in Vivo Efficacy.
J.Med.Chem., 62, 2019
6D5K
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BU of 6d5k by Molmil
Structure of Human ATP:Cobalamin Adenosyltransferase bound to ATP, and Adenosylcobalamin
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5'-DEOXYADENOSINE, ADENOSINE-5'-TRIPHOSPHATE, ...
著者Dodge, G.J, Campanello, G, Smith, J.L, Banerjee, R.
登録日2018-04-19
公開日2018-10-10
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Sacrificial Cobalt-Carbon Bond Homolysis in Coenzyme B12as a Cofactor Conservation Strategy.
J. Am. Chem. Soc., 140, 2018
7CXA
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BU of 7cxa by Molmil
Structure of human Galectin-3 CRD in complex with TD-139 belonging to P31 space group.
分子名称: 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside, CHLORIDE ION, Galectin-3
著者Kumar, A.
登録日2020-09-01
公開日2021-09-01
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Molecular mechanism of interspecies differences in the binding affinity of TD139 to Galectin-3.
Glycobiology, 31, 2021
7CXC
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Structure of mouse Galectin-3 CRD point mutant (V160A) in complex with TD-139 belonging to P121 space group.
分子名称: 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside, Galectin-3
著者Kumar, A.
登録日2020-09-01
公開日2021-09-01
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Molecular mechanism of interspecies differences in the binding affinity of TD139 to Galectin-3.
Glycobiology, 31, 2021
7CXB
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Structure of mouse Galectin-3 CRD in complex with TD-139 belonging to P6522 space group.
分子名称: 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside, CHLORIDE ION, Galectin-3
著者Kumar, A.
登録日2020-09-01
公開日2021-09-01
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Molecular mechanism of interspecies differences in the binding affinity of TD139 to Galectin-3.
Glycobiology, 31, 2021
5QTZ
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TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 6-[1-(2,2-DIFLUOROETHYL)-4-(6-METHYLPYRIDIN-2-YL)-1H-IMIDAZOL-5-YL]IMIDAZO[1,2-A]PYRIDINE
分子名称: 6-[1-(2,2-difluoroethyl)-4-(6-methylpyridin-2-yl)-1H-imidazol-5-yl]imidazo[1,2-a]pyridine, GLYCEROL, TGF-beta receptor type-1
著者Sheriff, S.
登録日2019-11-19
公開日2020-02-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Discovery of BMS-986260, a Potent, Selective, and Orally Bioavailable TGF beta R1 Inhibitor as an Immuno-oncology Agent.
Acs Med.Chem.Lett., 11, 2020
5QU0
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TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 6-[4-(3-CHLORO-4-FLUOROPHENYL)-1-(2-HYDROXYETHYL)-1H-IMIDAZOL-5-YL]IMIDAZO[1,2-B]PYRIDAZINE-3-CARBONITRILE
分子名称: 6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile, GLYCEROL, TGF-beta receptor type-1
著者Sheriff, S.
登録日2019-11-19
公開日2020-02-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Discovery of BMS-986260, a Potent, Selective, and Orally Bioavailable TGF beta R1 Inhibitor as an Immuno-oncology Agent.
Acs Med.Chem.Lett., 11, 2020
6P9F
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Crystal structure of RAR-related orphan receptor C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor
分子名称: Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 chimera, trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid
著者Sack, J.
登録日2019-06-10
公開日2019-07-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Identification of potent, selective and orally bioavailable phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfone analogues as ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 29, 2019
7CXD
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Xray structure of rat Galectin-3 CRD in complex with TD-139 belonging to P121 space group
分子名称: 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside, BROMIDE ION, Galectin-3
著者Kumar, A.
登録日2020-09-01
公開日2021-09-01
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Molecular mechanism of interspecies differences in the binding affinity of TD139 to Galectin-3.
Glycobiology, 31, 2021
7T79
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CRYSTAL STRUCTURE OF GLUCOKINASE (HEXOKINASE 4) COMPLEXED WITH LIGAND AKA DIETHYL {[3-(3-{[5-(AZETIDINE-1-CARBON YL)PYRAZIN-2-YL]OXY}-5-(PROPAN-2-YLOXY)BENZAMIDO)-1H- PYRAZOL-1-YL]METHYL}PHOSPHONATE
分子名称: Isoform 2 of Hexokinase-4, alpha-D-glucopyranose, diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate
著者Muckelbauer, J.K.
登録日2021-12-14
公開日2022-03-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of a Partial Glucokinase Activator Clinical Candidate: Diethyl ((3-(3-((5-(Azetidine-1-carbonyl)pyrazin-2-yl)oxy)-5-isopropoxybenzamido)-1 H -pyrazol-1-yl)methyl)phosphonate (BMS-820132).
J.Med.Chem., 65, 2022
7T78
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CRYSTAL STRUCTURE OF GLUCOKINASE (HEXOKINASE 4) COMPLEXED WITH LIGAND DIETHYL ({2-[3-(4-METHANESULFONYLPHENO XY)-5-{[(2S)-1-METHOXYPROPAN-2-YL]OXY}BENZAMIDO]-1,3-THIAZ OL-4-YL}METHYL)PHOSPHONATE
分子名称: 1,2-ETHANEDIOL, Isoform 2 of Hexokinase-4, SODIUM ION, ...
著者Muckelbauer, J.K.
登録日2021-12-14
公開日2022-03-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of a Partial Glucokinase Activator Clinical Candidate: Diethyl ((3-(3-((5-(Azetidine-1-carbonyl)pyrazin-2-yl)oxy)-5-isopropoxybenzamido)-1 H -pyrazol-1-yl)methyl)phosphonate (BMS-820132).
J.Med.Chem., 65, 2022
6MOB
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Crystal structure of KIT1 in complex with DP2976 via co-crystallization
分子名称: Mast/stem cell growth factor receptor Kit, N-{4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-N'-phenylurea, NITRATE ION
著者Edwards, T.E, Abendroth, J, Safford, K, Chun, L.
登録日2018-10-04
公開日2019-07-31
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Ripretinib (DCC-2618) Is a Switch Control Kinase Inhibitor of a Broad Spectrum of Oncogenic and Drug-Resistant KIT and PDGFRA Variants.
Cancer Cell, 35, 2019

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