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7GTD
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BU of 7gtd by Molmil
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000110a
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-[2-(4-chlorophenyl)ethyl]hydrazinecarbothioamide, Tyrosine-protein phosphatase non-receptor type 1
著者Mehlman, T, Ginn, H.M, Keedy, D.A.
登録日2024-01-03
公開日2024-01-24
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
5NA7
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BU of 5na7 by Molmil
Structure of DPP III from Bacteroides thetaiotaomicron
分子名称: CHLORIDE ION, Putative dipeptidyl-peptidase III, SULFATE ION, ...
著者Sabljic, I, Luic, M.
登録日2017-02-27
公開日2017-11-15
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.401 Å)
主引用文献Crystal structure of dipeptidyl peptidase III from the human gut symbiont Bacteroides thetaiotaomicron.
PLoS ONE, 12, 2017
7GSU
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BU of 7gsu by Molmil
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000382a
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[(morpholin-4-yl)methyl]phenol, Tyrosine-protein phosphatase non-receptor type 1
著者Mehlman, T, Ginn, H.M, Keedy, D.A.
登録日2024-01-03
公開日2024-01-24
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
7GTR
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BU of 7gtr by Molmil
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000587a
分子名称: 2-(benzyloxy)benzohydrazide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
著者Mehlman, T, Ginn, H.M, Keedy, D.A.
登録日2024-01-03
公開日2024-01-24
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
7GSK
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BU of 7gsk by Molmil
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000279a
分子名称: 1-(diphenylmethyl)azetidin-3-ol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
著者Mehlman, T, Ginn, H.M, Keedy, D.A.
登録日2024-01-03
公開日2024-01-24
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
7GTS
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BU of 7gts by Molmil
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000604a
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(4-methoxyphenyl)glycinamide, Tyrosine-protein phosphatase non-receptor type 1
著者Mehlman, T, Ginn, H.M, Keedy, D.A.
登録日2024-01-03
公開日2024-01-24
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
2Z9K
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BU of 2z9k by Molmil
Complex structure of SARS-CoV 3C-like protease with JMF1600
分子名称: (dimethylamino)(hydroxy)zinc', 3C-like proteinase, DIMETHYL SULFOXIDE
著者Lee, C.C, Wang, A.H.
登録日2007-09-20
公開日2007-12-25
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structural basis of mercury- and zinc-conjugated complexes as SARS-CoV 3C-like protease inhibitors.
Febs Lett., 581, 2007
7GTO
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BU of 7gto by Molmil
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000602a
分子名称: (6aR,8R,12R,12aS)-5-methyl-5,6a,7,10,11,12a-hexahydro-6H,9H-pyrazolo[1',2':1,2]pyrazolo[4,3-c]quinolin-9-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
著者Mehlman, T, Ginn, H.M, Keedy, D.A.
登録日2024-01-03
公開日2024-01-24
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
7GSR
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BU of 7gsr by Molmil
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000055b
分子名称: 2-(piperidin-1-yl)benzamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
著者Mehlman, T, Ginn, H.M, Keedy, D.A.
登録日2024-01-03
公開日2024-01-24
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
5N1H
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BU of 5n1h by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule Methyl 4-(aminomethyl)benzoate
分子名称: (4-methoxycarbonylphenyl)methylazanium, (4S)-2-METHYL-2,4-PENTANEDIOL, cAMP-dependent protein kinase catalytic subunit alpha
著者Siefker, C, Heine, A, Klebe, G.
登録日2017-02-06
公開日2018-02-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
7MIO
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BU of 7mio by Molmil
Mouse TRPV3 in cNW11 nanodiscs, open state at 42 degrees Celsius
分子名称: (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, SODIUM ION, Transient receptor potential cation channel subfamily V member 3
著者Nadezhdin, K.D, Neuberger, A, Sobolevsky, A.I.
登録日2021-04-17
公開日2021-07-21
最終更新日2021-07-28
実験手法ELECTRON MICROSCOPY (3.48 Å)
主引用文献Structural mechanism of heat-induced opening of a temperature-sensitive TRP channel.
Nat.Struct.Mol.Biol., 28, 2021
7GS7
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BU of 7gs7 by Molmil
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000621a
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate, Tyrosine-protein phosphatase non-receptor type 1
著者Mehlman, T, Ginn, H.M, Keedy, D.A.
登録日2024-01-03
公開日2024-01-24
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
7KL9
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BU of 7kl9 by Molmil
Structure of the SARS-CoV-2 S 6P trimer in complex with the ACE2 protein decoy, CTC-445.2 (State 4)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CTC-445.2 inhibitor, ...
著者Barnes, C.O, Bjorkman, P.J.
登録日2020-10-29
公開日2020-11-11
最終更新日2020-12-16
実験手法ELECTRON MICROSCOPY (4.1 Å)
主引用文献De novo design of potent and resilient hACE2 decoys to neutralize SARS-CoV-2.
Science, 370, 2020
7GSY
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BU of 7gsy by Molmil
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA001175b
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[(pyridin-2-yl)oxy]benzonitrile, Tyrosine-protein phosphatase non-receptor type 1
著者Mehlman, T, Ginn, H.M, Keedy, D.A.
登録日2024-01-03
公開日2024-01-24
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
7GT5
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BU of 7gt5 by Molmil
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000529a
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, methyl [(3R,4S)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetate
著者Mehlman, T, Ginn, H.M, Keedy, D.A.
登録日2024-01-03
公開日2024-01-24
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
3KLF
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BU of 3klf by Molmil
Crystal structure of wild-type HIV-1 Reverse Transcriptase crosslinked to a DSDNA with a bound excision product, AZTPPPPA
分子名称: DNA (5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(2DA))-3'), DNA (5'-D(*AP*T*GP*CP*AP*TP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), GLYCEROL, ...
著者Tu, X, Das, K, Sarafianos, S.G, Arnold, E.
登録日2009-11-07
公開日2010-09-22
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3.15 Å)
主引用文献Structural basis of HIV-1 resistance to AZT by excision.
Nat.Struct.Mol.Biol., 17, 2010
7ICF
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BU of 7icf by Molmil
DNA POLYMERASE BETA (POL B) (E.C.2.7.7.7) COMPLEXED WITH SIX BASE PAIRS OF DNA; SOAKED IN THE PRESENCE OF CDCL2 (0.1 MILLIMOLAR) (FOUR-DAY SOAK)
分子名称: CADMIUM ION, DNA (5'-D(*CP*AP*GP*AP*TP*G)-3'), DNA (5'-D(*CP*AP*TP*CP*TP*GP*T)-3'), ...
著者Pelletier, H, Sawaya, M.R.
登録日1996-04-19
公開日1996-11-15
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献A structural basis for metal ion mutagenicity and nucleotide selectivity in human DNA polymerase beta
Biochemistry, 35, 1996
5N27
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BU of 5n27 by Molmil
X-ray structure of human heavy chain ferritin (apo form)
分子名称: CHLORIDE ION, Ferritin heavy chain, MAGNESIUM ION
著者Ferraro, G, Merlino, A.
登録日2017-02-07
公開日2017-08-02
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Cisplatin Binding Sites in Human H-Chain Ferritin.
Inorg Chem, 56, 2017
7KRZ
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BU of 7krz by Molmil
Human mitochondrial LONP1 in complex with Bortezomib
分子名称: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Endogenous co-purified substrate, ...
著者Shin, M, Watson, E.R, Song, A.S, Mindrebo, J.T, Novick, S.R, Griffin, P, Wiseman, R.L, Lander, G.C.
登録日2020-11-20
公開日2021-02-24
最終更新日2022-06-15
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Structures of the human LONP1 protease reveal regulatory steps involved in protease activation.
Nat Commun, 12, 2021
7GTT
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BU of 7gtt by Molmil
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000148a
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(3,4-dihydroquinoline-1(2H)-carbothioyl)propanamide, Tyrosine-protein phosphatase non-receptor type 1
著者Mehlman, T, Ginn, H.M, Keedy, D.A.
登録日2024-01-03
公開日2024-01-24
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
7GSA
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BU of 7gsa by Molmil
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000260a
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, ethyl (3-chlorophenyl)carbamate
著者Mehlman, T, Ginn, H.M, Keedy, D.A.
登録日2024-01-03
公開日2024-01-24
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
7JGK
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BU of 7jgk by Molmil
Crystal Structure of the Ni-bound Human Heavy-chain variant 122H-delta C-star with 2,5-furandihyrdoxamate collected at 100K
分子名称: Ferritin heavy chain, NICKEL (II) ION, N~2~,N~5~-dihydroxyfuran-2,5-dicarboxamide, ...
著者Bailey, J.B, Tezcan, F.A.
登録日2020-07-19
公開日2020-10-14
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Tunable and Cooperative Thermomechanical Properties of Protein-Metal-Organic Frameworks.
J.Am.Chem.Soc., 142, 2020
2PMF
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BU of 2pmf by Molmil
The crystal structure of a human glycyl-tRNA synthetase mutant
分子名称: CHLORIDE ION, GLYCEROL, Glycyl-tRNA synthetase
著者Xie, W.
登録日2007-04-21
公開日2007-05-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Long-range structural effects of a Charcot-Marie- Tooth disease-causing mutation in human glycyl-tRNA synthetase.
Proc.Natl.Acad.Sci.Usa, 104, 2007
7ICP
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BU of 7icp by Molmil
DNA POLYMERASE BETA (POL B) (E.C.2.7.7.7) COMPLEXED WITH SIX BASE PAIRS OF DNA; SOAKED IN THE PRESENCE OF ZNCL2 (0.01 MILLIMOLAR)
分子名称: DNA (5'-D(*CP*AP*GP*AP*TP*G)-3'), DNA (5'-D(*CP*AP*TP*CP*TP*GP*T)-3'), PROTEIN (DNA POLYMERASE BETA (E.C.2.7.7.7)), ...
著者Pelletier, H, Sawaya, M.R.
登録日1996-04-19
公開日1996-11-15
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献A structural basis for metal ion mutagenicity and nucleotide selectivity in human DNA polymerase beta.
Biochemistry, 35, 1996
5N5V
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BU of 5n5v by Molmil
Structure of p-boronophenylalanyl tRNA synthetase - apo form
分子名称: CHLORIDE ION, Tyrosine--tRNA ligase
著者Schiefner, A, Skerra, A.
登録日2017-02-14
公開日2018-02-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural Basis for the Specific Cotranslational Incorporation of p-Boronophenylalanine into Biosynthetic Proteins.
Biochemistry, 57, 2018

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