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4NM1
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BU of 4nm1 by Molmil
Structure of human DNA polymerase beta complexed with a nicked DNA containing a 8BrG-C at N-1 position and G-C at N position
Descriptor: 5'-D(*CP*CP*GP*AP*CP*GP*(BGM)P*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*CP*C)-3', 5'-D(P*GP*TP*CP*GP*G)-3', ...
Authors:Koag, M.-C, Min, K, Monzingo, A.F, Lee, S.
Deposit date:2013-11-14
Release date:2014-01-22
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.415 Å)
Cite:Structural basis for promutagenicity of 8-halogenated Guanine.
J.Biol.Chem., 289, 2014
4RRD
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N-terminal editing domain of threonyl-tRNA synthetase from Aeropyrum pernix with L-Thr3AA (snapshot 4)
Descriptor: 3'-deoxy-3'-(L-threonylamino)adenosine, MAGNESIUM ION, Probable threonine--tRNA ligase 2
Authors:Ahmad, S, Muthukumar, S, Yerabham, A.S.K, Kamarthapu, V, Sankaranarayanan, R.
Deposit date:2014-11-06
Release date:2015-07-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Specificity and catalysis hardwired at the RNA-protein interface in a translational proofreading enzyme.
Nat Commun, 6, 2015
6V26
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BU of 6v26 by Molmil
Complex of mutant (K162M) of E. coli L-asparaginase II with L-Asp
Descriptor: ASPARTIC ACID, L-asparaginase 2
Authors:Lubkowski, J, Wlodawer, A.
Deposit date:2019-11-22
Release date:2020-05-20
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Mechanism of Catalysis by l-Asparaginase.
Biochemistry, 59, 2020
6V27
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BU of 6v27 by Molmil
Complex of double mutant (T89V,K162T) of E. coli L-asparaginase II with L-Asp
Descriptor: L-asparaginase 2
Authors:Lubkowski, J, Wlodawer, A.
Deposit date:2019-11-22
Release date:2020-05-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Mechanism of Catalysis by l-Asparaginase.
Biochemistry, 59, 2020
2Q1A
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BU of 2q1a by Molmil
2-keto-3-deoxy-D-arabinonate dehydratase complexed with magnesium and 2-oxobutyrate
Descriptor: 2-KETOBUTYRIC ACID, 2-keto-3-deoxy-D-arabinonate dehydratase, MAGNESIUM ION
Authors:Barends, T, Brouns, S, Worm, P, Akerboom, J, Turnbull, A, Salmon, L.
Deposit date:2007-05-24
Release date:2008-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural insight into substrate binding and catalysis of a novel 2-keto-3-deoxy-D-arabinonate dehydratase illustrates common mechanistic features of the FAH superfamily.
J.Mol.Biol., 379, 2008
6V38
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BU of 6v38 by Molmil
Cryo-EM structure of Ca2+-bound hsSlo1 channel
Descriptor: (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, CALCIUM ION, CHOLESTEROL, ...
Authors:Tao, X, MacKinnon, R.
Deposit date:2019-11-25
Release date:2019-12-25
Last modified:2024-03-06
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Molecular structures of the human Slo1 K + channel in complex with beta 4.
Elife, 8, 2019
6NXA
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BU of 6nxa by Molmil
ECAII(D90T,K162T) MUTANT AT PH 7
Descriptor: ACETIC ACID, GLYCEROL, L-asparaginase 2
Authors:Lubkowski, J, Wlodawer, A.
Deposit date:2019-02-08
Release date:2019-08-07
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Opportunistic complexes of E. coli L-asparaginases with citrate anions.
Sci Rep, 9, 2019
1F98
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BU of 1f98 by Molmil
CRYSTAL STRUCTURE OF THE PHOTOACTIVE YELLOW PROTEIN MUTANT T50V
Descriptor: 4'-HYDROXYCINNAMIC ACID, PHOTOACTIVE YELLOW PROTEIN
Authors:Brudler, R, Meyer, T.E, Genick, U.K, Tollin, G, Getzoff, E.D.
Deposit date:2000-07-07
Release date:2000-07-21
Last modified:2021-11-03
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Coupling of hydrogen bonding to chromophore conformation and function in photoactive yellow protein.
Biochemistry, 39, 2000
2Q8O
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BU of 2q8o by Molmil
crystal structure of mouse GITR ligand dimer
Descriptor: GITR ligand
Authors:Zhaocai, Z, Yukiko, T.
Deposit date:2007-06-11
Release date:2007-12-25
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural basis for ligand-mediated mouse GITR activation.
Proc.Natl.Acad.Sci.Usa, 105, 2008
4RFM
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BU of 4rfm by Molmil
ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide
Descriptor: (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
Authors:McEwan, P.A, Barker, J.J, Eigenbrot, C.
Deposit date:2014-09-26
Release date:2015-04-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo.
J.Med.Chem., 58, 2015
6NX8
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BU of 6nx8 by Molmil
ECAII(D90T,K162T) MUTANT IN COMPLEX WITH CITRATE AT PH 6.2
Descriptor: ACETIC ACID, CITRIC ACID, L-asparaginase 2
Authors:Lubkowski, J, Wlodawer, A.
Deposit date:2019-02-08
Release date:2019-08-07
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Opportunistic complexes of E. coli L-asparaginases with citrate anions.
Sci Rep, 9, 2019
4R6G
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BU of 4r6g by Molmil
Crystal structure of computational designed leucine rich repeats DLRR_K in space group P22121
Descriptor: CALCIUM ION, leucine rich repeats DLRR_K
Authors:Shen, B.W, Stoddard, B.L.
Deposit date:2014-08-25
Release date:2015-01-07
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Control of repeat-protein curvature by computational protein design.
Nat.Struct.Mol.Biol., 22, 2015
4NJO
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BU of 4njo by Molmil
crystal structure of cofactor(NAD+) bound 3-phosphoglycerate dehydrogenase in Entamoeba histolytica
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, D-3-phosphoglycerate dehydrogenase, putative, ...
Authors:Singh, R.K, Gourinath, S.
Deposit date:2013-11-11
Release date:2014-10-08
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Crystal structures and kinetics of Type III 3-phosphoglycerate dehydrogenase reveal catalysis by lysine.
Febs J., 281, 2014
4NEW
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BU of 4new by Molmil
Crystal structure of Trypanothione Reductase from Trypanosoma cruzi in complex with inhibitor EP127 (5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE)
Descriptor: 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole, FLAVIN-ADENINE DINUCLEOTIDE, Trypanothione reductase, ...
Authors:Persch, E, Bryson, S, Pai, E.F, Krauth-Siegel, R.L, Diederich, F.
Deposit date:2013-10-30
Release date:2014-05-14
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Binding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase.
Chemmedchem, 9, 2014
4NLZ
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BU of 4nlz by Molmil
Structure of human DNA polymerase beta complexed with nicked DNA containing a mismatched template 8BrG and incoming GTP
Descriptor: 5'-D(*CP*CP*GP*AP*CP*(BGM)P*TP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*AP*G)-3', 5'-D(P*GP*TP*CP*GP*G)-3', ...
Authors:Koag, M.-C, Min, K, Monzingo, A.F, Lee, S.
Deposit date:2013-11-14
Release date:2014-01-22
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.683 Å)
Cite:Structural basis for promutagenicity of 8-halogenated Guanine.
J.Biol.Chem., 289, 2014
4N99
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BU of 4n99 by Molmil
E. coli sliding clamp in complex with 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid
Descriptor: 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Yin, Z, Oakley, A.J.
Deposit date:2013-10-19
Release date:2013-11-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach.
J.Med.Chem., 57, 2014
4RRK
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BU of 4rrk by Molmil
Y115A mutant of N-terminal editing domain of threonyl-tRNA synthetase from Aeropyrum pernix with L-Thr3AA
Descriptor: 3'-deoxy-3'-(L-threonylamino)adenosine, MAGNESIUM ION, Probable threonine--tRNA ligase 2
Authors:Ahmad, S, Muthukumar, S, Sankaranarayanan, R.
Deposit date:2014-11-06
Release date:2015-07-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Specificity and catalysis hardwired at the RNA-protein interface in a translational proofreading enzyme.
Nat Commun, 6, 2015
4RRC
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BU of 4rrc by Molmil
N-terminal editing domain of threonyl-tRNA synthetase from Aeropyrum pernix with L-Thr3AA (snapshot 3)
Descriptor: 3'-deoxy-3'-(L-threonylamino)adenosine, Probable threonine--tRNA ligase 2
Authors:Ahmad, S, Muthukumar, S, Yerabham, A.S.K, Kamarthapu, V, Sankaranarayanan, R.
Deposit date:2014-11-06
Release date:2015-07-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Specificity and catalysis hardwired at the RNA-protein interface in a translational proofreading enzyme.
Nat Commun, 6, 2015
6NKX
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BU of 6nkx by Molmil
Ternary complex crystal structure of K289M variant of DNA polymerase Beta with "hot-spot sequence" with dGTP
Descriptor: 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, DNA (5'-D(*CP*CP*GP*AP*AP*CP*AP*AP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ...
Authors:Batra, V.K, Wilson, S.H.
Deposit date:2019-01-07
Release date:2020-01-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Revealing an Internal Stabilization Deficiency in the DNA Polymerase beta K289M Cancer Variant through the Combined Use of Chemical Biology and X-ray Crystallography.
Biochemistry, 59, 2020
4ODS
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BU of 4ods by Molmil
Unliganded Fab structure of lipid A-specific antibody S55-3
Descriptor: S55-3 Fab (IgG2b) heavy chain
Authors:Haji-Ghassemi, O, Evans, S.V.
Deposit date:2014-01-10
Release date:2015-07-01
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structural Basis for Antibody Recognition of Lipid A: INSIGHTS TO POLYSPECIFICITY TOWARD SINGLE-STRANDED DNA.
J.Biol.Chem., 290, 2015
8WTR
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BU of 8wtr by Molmil
HUMAN SQUALENE SYNTHASE IN COMPLEX WITH (1S,3R)-3-[2-Chloro-5-(2,2-dimethyl-propyl)-13-(2-methoxy-phenyl)-6,8-dioxo-5,6,7,8,10,11-hexahydro-13H-12-oxa-5,9-diaza-benzocycloundecen-9-yl]-cyclohexanecarboxylic acid
Descriptor: (1~{S},3~{R})-3-[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-bis(oxidanylidene)-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]cyclohexane-1-carboxylic acid, PHOSPHATE ION, Squalene synthase
Authors:Suzuki, M, Haginoya, N, Suzuki, M, Ishigai, Y, Terayama, K, Kanda, A, Sugita, K.
Deposit date:2023-10-19
Release date:2024-05-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Novel 11-Membered Templates as Squalene Synthase Inhibitors.
J.Med.Chem., 67, 2024
2R5D
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BU of 2r5d by Molmil
Structure of the gp41 N-trimer in complex with the HIV entry inhibitor PIE7
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, HIV entry inhibitor PIE7, ...
Authors:VanDemark, A.P, Welch, B, Heroux, A, Hill, C.P, Kay, M.S.
Deposit date:2007-09-03
Release date:2007-10-02
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Potent D-peptide inhibitors of HIV-1 entry
Proc.Natl.Acad.Sci.Usa, 104, 2007
8WTQ
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BU of 8wtq by Molmil
HUMAN SQUALENE SYNTHASE IN COMPLEX WITH {1-[2-Chloro-5-(2,2-dimethyl-propyl)-13-(2-methoxy-phenyl)-6-oxo-6,7,10,11-tetrahydro-5H,9H,13H-12-oxa-5,8-diaza-benzocycloundecene-8-carbonyl]-piperidin-4-yl}-acetic acid
Descriptor: 2-[1-[[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3-oxidanylidene-9-oxa-2,5-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]carbonyl]piperidin-4-yl]ethanoic acid, PHOSPHATE ION, Squalene synthase
Authors:Suzuki, M, Haginoya, N, Suzuki, M, Ishigai, Y, Terayama, K, Kanda, A, Sugita, K.
Deposit date:2023-10-19
Release date:2024-05-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Novel 11-Membered Templates as Squalene Synthase Inhibitors.
J.Med.Chem., 67, 2024
2R8T
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BU of 2r8t by Molmil
Crystal structure of the fructose 1,6-bisphosphatase GlpX from E.coli in the complex with fructose 1,6-bisphosphate
Descriptor: 1,6-di-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase class II glpX, UNKNOWN ATOM OR ION
Authors:Lunin, V.V, Skarina, T, Brown, G, Yakunin, A, Edwards, A.M, Savchenko, A.
Deposit date:2007-09-11
Release date:2008-08-19
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of the fructose 1,6-bisphosphatase GlpX from E.coli in the complex with fructose 1,6-bisphosphate
To be Published
6NKR
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BU of 6nkr by Molmil
Ternary complex crystal structure of K289M variant of DNA polymerase Beta with dGTP
Descriptor: 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, DNA (5'-D(*CP*CP*GP*AP*CP*CP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ...
Authors:Batra, V.K, Wilson, S.H.
Deposit date:2019-01-07
Release date:2020-01-08
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Revealing an Internal Stabilization Deficiency in the DNA Polymerase beta K289M Cancer Variant through the Combined Use of Chemical Biology and X-ray Crystallography.
Biochemistry, 59, 2020

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