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3VAJ
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BU of 3vaj by Molmil
Structure of U2AF65 variant with BrU5C6 DNA
Descriptor: 1,4-DIETHYLENE DIOXIDE, DNA (5'-D(*UP*UP*UP*UP*(BRU)P*CP*U)-3'), GLYCEROL, ...
Authors:Jenkins, J.L, Kielkopf, C.L.
Deposit date:2011-12-29
Release date:2013-02-13
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:U2AF65 adapts to diverse pre-mRNA splice sites through conformational selection of specific and promiscuous RNA recognition motifs.
Nucleic Acids Res., 41, 2013
3VAI
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BU of 3vai by Molmil
Structure of U2AF65 variant with BrU3C5 DNA
Descriptor: 1,4-DIETHYLENE DIOXIDE, DNA 5'-D(*UP*UP*(BRU)P*UP*CP*UP*U)-3', GLYCEROL, ...
Authors:Jenkins, J.L, Frato, K.H, Kielkopf, C.L.
Deposit date:2011-12-29
Release date:2013-02-13
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:U2AF65 adapts to diverse pre-mRNA splice sites through conformational selection of specific and promiscuous RNA recognition motifs.
Nucleic Acids Res., 41, 2013
6MOB
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BU of 6mob by Molmil
Crystal structure of KIT1 in complex with DP2976 via co-crystallization
Descriptor: 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
Authors:Edwards, T.E, Abendroth, J, Safford, K, Chun, L.
Deposit date:2018-10-04
Release date:2019-07-31
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.8 Å)
Cite: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
7T79
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BU of 7t79 by Molmil
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
Descriptor: 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
Authors:Muckelbauer, J.K.
Deposit date:2021-12-14
Release date:2022-03-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite: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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BU of 7t78 by Molmil
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
Descriptor: 1,2-ETHANEDIOL, Isoform 2 of Hexokinase-4, SODIUM ION, ...
Authors:Muckelbauer, J.K.
Deposit date:2021-12-14
Release date:2022-03-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite: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
5VLR
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BU of 5vlr by Molmil
CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR
Descriptor: 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Sack, J.S.
Deposit date:2017-04-26
Release date:2017-06-07
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification of a Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase delta (PI3K delta ) Inhibitor for the Treatment of Immunological Disorders.
J. Med. Chem., 60, 2017
3F82
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BU of 3f82 by Molmil
Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor C-MET in complex with N-(4-(2-amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
Descriptor: N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide, hepatocyte growth factor receptor
Authors:Sack, J.
Deposit date:2008-11-11
Release date:2009-03-31
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of N-(4-(2-Amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide (BMS-777607), a Selective and Orally Efficacious Inhibitor of the Met Kinase Superfamily
J.Med.Chem., 52, 2009
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.
Descriptor: 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
Authors:Kumar, A.
Deposit date:2020-09-01
Release date:2021-09-01
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Molecular mechanism of interspecies differences in the binding affinity of TD139 to Galectin-3.
Glycobiology, 31, 2021
7CXC
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BU of 7cxc by Molmil
Structure of mouse Galectin-3 CRD point mutant (V160A) in complex with TD-139 belonging to P121 space group.
Descriptor: 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
Authors:Kumar, A.
Deposit date:2020-09-01
Release date:2021-09-01
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Molecular mechanism of interspecies differences in the binding affinity of TD139 to Galectin-3.
Glycobiology, 31, 2021
7CXB
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BU of 7cxb by Molmil
Structure of mouse Galectin-3 CRD in complex with TD-139 belonging to P6522 space group.
Descriptor: 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
Authors:Kumar, A.
Deposit date:2020-09-01
Release date:2021-09-01
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Molecular mechanism of interspecies differences in the binding affinity of TD139 to Galectin-3.
Glycobiology, 31, 2021
4HJM
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BU of 4hjm by Molmil
Crystal structure of Glutaredoxin 1 from Plasmodium falciparum (PfGrx1) solved by S-SAD
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, Glutaredoxin
Authors:Manickam, Y, Sharma, A.
Deposit date:2012-10-13
Release date:2013-12-25
Last modified:2019-07-17
Method:X-RAY DIFFRACTION (1.5462 Å)
Cite:Atomic resolution crystal structure of glutaredoxin 1 from Plasmodium falciparum and comparison with other glutaredoxins.
Acta Crystallogr.,Sect.D, 70, 2014
6YEL
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BU of 6yel by Molmil
Stromal interaction molecule 1 coiled-coil 1 fragment
Descriptor: Stromal interaction molecule 1
Authors:Rathner, P, Cerofolini, L, Ravera, E, Bechmann, M, Grabmayr, H, Fahrner, M, Fragai, M, Romanin, C, Luchinat, C, Mueller, N.
Deposit date:2020-03-25
Release date:2020-09-02
Last modified:2024-06-19
Method:SOLUTION NMR
Cite:Interhelical interactions within the STIM1 CC1 domain modulate CRAC channel activation.
Nat.Chem.Biol., 17, 2021
2ISC
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BU of 2isc by Molmil
Crystal structure of Purine Nucleoside Phosphorylase from Trichomonas vaginalis with DADMe-Imm-A
Descriptor: (3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL, PHOSPHATE ION, purine nucleoside phosphorylase
Authors:Rinaldo-Matthis, A, Almo, S.C, Schramm, V.L.
Deposit date:2006-10-17
Release date:2007-06-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Inhibition and structure of Trichomonas vaginalis purine nucleoside phosphorylase with picomolar transition state analogues
Biochemistry, 46, 2007
4MZB
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BU of 4mzb by Molmil
Crystal structure of Grx1 from Plasmodium falciparum
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, Glutaredoxin
Authors:Yogavel, M, Sharma, A.
Deposit date:2013-09-30
Release date:2013-10-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.038 Å)
Cite:Atomic resolution crystal structure of glutaredoxin 1 from Plasmodium falciparum and comparison with other glutaredoxins.
Acta Crystallogr.,Sect.D, 70, 2014
2I4T
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BU of 2i4t by Molmil
Crystal structure of Purine Nucleoside Phosphorylase from Trichomonas vaginalis with Imm-A
Descriptor: 3,4-PYRROLIDINEDIOL,2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)-2S,3S,4R,5R, PHOSPHATE ION, Trichomonas vaginalis purine nucleoside phosphorylase
Authors:Rinaldo-Matthis, A, Schramm, V.L, Almo, S.C.
Deposit date:2006-08-22
Release date:2007-06-05
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Inhibition and structure of Trichomonas vaginalis purine nucleoside phosphorylase with picomolar transition state analogues.
Biochemistry, 46, 2007
4MZC
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BU of 4mzc by Molmil
Atomic Resolution Structure of PfGrx1
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, Glutaredoxin
Authors:Yogavel, M, Sharma, A.
Deposit date:2013-09-30
Release date:2013-10-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (0.949 Å)
Cite:Atomic resolution crystal structure of glutaredoxin 1 from Plasmodium falciparum and comparison with other glutaredoxins.
Acta Crystallogr.,Sect.D, 70, 2014
2Z8V
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BU of 2z8v by Molmil
Structure of an IgNAR-AMA1 complex
Descriptor: Apical membrane antigen 1, New antigen receptor variable domain
Authors:Streltsov, V.A, Henderson, K.A, Batchelor, A.H, Coley, A.M, Nuttall, S.D.
Deposit date:2007-09-11
Release date:2007-11-27
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structure of an IgNAR-AMA1 Complex: Targeting a Conserved Hydrophobic Cleft Broadens Malarial Strain Recognition
Structure, 15, 2007
2Z8W
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BU of 2z8w by Molmil
Structure of an IgNAR-AMA1 complex
Descriptor: Apical membrane antigen 1, New antigen receptor variable domain
Authors:Streltsov, V.A, Henderson, K.A, Batchelor, A.H, Coley, A.M, Nuttall, S.D.
Deposit date:2007-09-11
Release date:2007-11-27
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structure of an IgNAR-AMA1 Complex: Targeting a Conserved Hydrophobic Cleft Broadens Malarial Strain Recognition
Structure, 15, 2007
6CTC
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BU of 6ctc by Molmil
Crystal structure of human transferrin bound to Triferic FPC iron pyrophosphate
Descriptor: CARBONATE ION, FE (III) ION, PYROPHOSPHATE 2-, ...
Authors:Edwards, T.E, Pratt, R.
Deposit date:2018-03-22
Release date:2018-10-24
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Ferric pyrophosphate citrate: interactions with transferrin.
Biometals, 31, 2018
6D5X
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BU of 6d5x by Molmil
Structure of Human ATP:Cobalamin Adenosyltransferase bound to ATP, Adenosylcobalamin, and Triphosphate
Descriptor: 5'-DEOXYADENOSINE, ADENOSINE-5'-TRIPHOSPHATE, COBALAMIN, ...
Authors:Dodge, G.J, Campanello, G, Smith, J.L, Banerjee, R.
Deposit date:2018-04-19
Release date:2018-10-10
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Sacrificial Cobalt-Carbon Bond Homolysis in Coenzyme B12as a Cofactor Conservation Strategy.
J. Am. Chem. Soc., 140, 2018
6D5K
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BU of 6d5k by Molmil
Structure of Human ATP:Cobalamin Adenosyltransferase bound to ATP, and Adenosylcobalamin
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5'-DEOXYADENOSINE, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Dodge, G.J, Campanello, G, Smith, J.L, Banerjee, R.
Deposit date:2018-04-19
Release date:2018-10-10
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Sacrificial Cobalt-Carbon Bond Homolysis in Coenzyme B12as a Cofactor Conservation Strategy.
J. Am. Chem. Soc., 140, 2018
5W2P
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BU of 5w2p by Molmil
Crystal structure of Mycobacterium tuberculosis KasA in complex with 6U5
Descriptor: 3,3',3''-phosphanetriyltripropanoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 1, GLYCEROL, ...
Authors:Capodagli, G.C, Neiditch, M.B.
Deposit date:2017-06-06
Release date:2018-12-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Synergistic Lethality of a Binary Inhibitor of Mycobacterium tuberculosis KasA.
MBio, 9, 2018
7XFA
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BU of 7xfa by Molmil
Structure of human Galectin-3 CRD in complex with monosaccharide inhibitor
Descriptor: (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3
Authors:Shukla, J, Raman, S, Ghosh, K.
Deposit date:2022-04-01
Release date:2022-10-12
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Identification of Monosaccharide Derivatives as Potent, Selective, and Orally Bioavailable Inhibitors of Human and Mouse Galectin-3.
J.Med.Chem., 65, 2022
5W2Q
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BU of 5w2q by Molmil
Crystal structure of Mycobacterium tuberculosis KasA in complex with 6U5
Descriptor: 3,3',3''-phosphanetriyltripropanoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 1, GLYCEROL, ...
Authors:Capodagli, G.C, Neiditch, M.B.
Deposit date:2017-06-06
Release date:2018-12-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Synergistic Lethality of a Binary Inhibitor of Mycobacterium tuberculosis KasA.
MBio, 9, 2018
5CF8
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BU of 5cf8 by Molmil
CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
Descriptor: N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2
Authors:Sack, J.S.
Deposit date:2015-07-08
Release date:2015-08-26
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of a Highly Selective JAK2 Inhibitor, BMS-911543, for the Treatment of Myeloproliferative Neoplasms.
Acs Med.Chem.Lett., 6, 2015

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数据于2024-07-17公开中

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